C21H21N3O6 Thymidine, α - [(1-naphthalenylmethyl) amino] - α -oxo- (ACI)

Amakuru y'ibanze:

Ohereza imeri kuri twe

Ibicuruzwa birambuye

Ibicuruzwa

Ibisobanuro birambuye

Numero ya CAS

1262015-90-6

Ibyingenzi Byumubiri	Agaciro	Imiterere
Uburemere bwa molekile	411.41	-
Ubucucike (Biteganijwe)	1.460 ± 0.06 g / cm3	Ubushyuhe: 20 ° C;Kanda: 760 Torr
pKa (Byahanuwe)	8.23 ± 0.10	Ubushyuhe bwinshi bwa Acide: 25 ° C.

Andi mazina nibiranga

Urwenya rwa Canonical

O = C1NC (= O) N (C = C1C (= O) NCC2 = CC = CC = 3C = CC = CC32) C4OC (CO) C (O) C4

Isomeric SMILES

O = C1N (C = C (C (NCC = 2C3 = C (C = CC2) C = CC = C3) = O) C (= O) N1) [C @@ H] 4O [C @ H] (CO ) [C @@ H] (O) C4

InChI

InChI = 1S / C21H21N3O6 / c25-11-17-16 (26) 8-18 (30-17) 24-10-15 (20 (28) 23-21 (24) 29) 19 (27) 22-9- 13-6-3-5-12-4-1-2-7-14 (12) 13 / h1- 7,10,16-18,25-26H, 8-9,11H2, (H, 22,27 ) (H, 23,28,29) / t16-, 17 +, 18 + / m0 / s1

InChI Urufunguzo

UUDHOSZAWIHGTB-RCCFBDPRSA-N

3 Andi mazina kuriyi ngingo

α - [(1-Naphthalenylmethyl) amino] - α -oxothymidine (ACI);(NapdU);87: PN: WO2020081510 SEQID: 87 basabye urukurikirane

Ibyiza birahari
Ibinyabuzima
Imiti
Ubucucike
Lipinski
Imiterere ijyanye

Ibinyabuzima

Umutungo	Agaciro	Imiterere	Inkomoko
Ikintu cya Bioconcentration	3.23	pH 1;Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	3.23	pH 2;Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	3.23	pH 3;Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	3.23	pH 4;Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	3.23	pH 5;Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	3.19	pH 6;Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	2.85	pH 7;Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.40	pH 8;Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.0	pH 9;Ubushyuhe: 25 ° C.	(1) ACD
Ikintu cya Bioconcentration	1.0	pH 10;Ubushyuhe: 25 ° C.	(1) ACD

Imiti

Agaciro Agaciro Imiterere Inkomoko

Koc 80.5 pH 1;Ubushyuhe: 25 ° C (1) ACD

Koc 80.5 pH 2;Ubushyuhe: 25 ° C (1) ACD

Koc 80.5 pH 3;Ubushyuhe: 25 ° C (1) ACD

Koc 80.5 pH 4;Ubushyuhe: 25 ° C (1) ACD

Koc 80.4 pH 5;Ubushyuhe: 25 ° C (1) ACD

Koc 79.5 pH 6;Ubushyuhe: 25 ° C (1) ACD

Koc 71.1 pH 7;Ubushyuhe: 25 ° C (1) ACD

Koc 34.9 pH 8;Ubushyuhe: 25 ° C (1) ACD

Koc 6.35 pH 9;Ubushyuhe: 25 ° C (1) ACD

Koc 1.39 pH 10;Ubushyuhe: 25 ° C (1) ACD

logD 0,97 pH 1;Ubushyuhe: 25 ° C (1) ACD

logD 0,97 pH 2;Ubushyuhe: 25 ° C (1) ACD

Umutungo	Agaciro	Imiterere	Inkomoko
logD	0.97	pH 3;Ubushyuhe: 25 ° C.	(1) ACD
logD	0.97	pH 4;Ubushyuhe: 25 ° C.	(1) ACD
logD	0.97	pH 5;Ubushyuhe: 25 ° C.	(1) ACD
logD	0.97	pH 6;Ubushyuhe: 25 ° C.	(1) ACD
logD	0.92	pH 7;Ubushyuhe: 25 ° C.	(1) ACD
logD	0.61	pH 8;Ubushyuhe: 25 ° C.	(1) ACD
logD	-0.13	pH 9;Ubushyuhe: 25 ° C.	(1) ACD
logD	-0.79	pH 10;Ubushyuhe: 25 ° C.	(1) ACD
logP	0.973 ± 0.586	Ubushyuhe: 25 ° C.	(1) ACD
Mass Massins Solubility	5.3 x 10-3 g / L.	Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	5.3 x 10-3 g / L.	pH 1;Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	5.3 x 10-3 g / L.	pH 2;Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	5.3 x 10-3 g / L.	pH 3;Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	5.3 x 10-3 g / L.	pH 4;Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	5.3 x 10-3 g / L.	pH 5;Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	5.3 x 10-3 g / L.	pH 6;Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	5.8 x 10-3 g / L.	pH 7;Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0.012 g / L.	pH 8;Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0.066 g / L.	pH 9;Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	0,30 g / L.	pH 10;Ubushyuhe: 25 ° C.	(1) ACD
Gukemura ibibazo	5.3 x 10-3 g / L.	Amazi adafite amazi pH 6.37;Ubushyuhe: 25 ° C.	(1) ACD
Molar Intrinsic Solubility	1.3 x 10-5 mol / L.	Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	1.3 x 10-5 mol / L.	pH 1;Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	1.3 x 10-5 mol / L.	pH 2;Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	1.3 x 10-5 mol / L.	pH 3;Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	1.3 x 10-5 mol / L.	pH 4;Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	1.3 x 10-5 mol / L.	pH 5;Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	1.3 x 10-5 mol / L.	pH 6;Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	1.4 x 10-5 mol / L.	pH 7;Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	2.9 x 10-5 mol / L.	pH 8;Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	1.6 x 10-4 mol / L.	pH 9;Ubushyuhe: 25 ° C.	(1) ACD
Amashanyarazi	7.4 x 10-4 mol / L.	pH 10;Ubushyuhe: 25 ° C.	(1) ACD

Umutungo	Agaciro	Imiterere	Inkomoko
Amashanyarazi	1.3 x 10-5 mol / L.	Amazi adafite amazi pH 6.37;Ubushyuhe: 25 ° C.	(1) ACD
Uburemere bwa molekile	411.41
pKa	8.23 ± 0.10	Ubushyuhe bwinshi bwa Acide: 25 ° C.	(1) ACD
pKa	-1.90 ± 0.20	Ubushyuhe bwibanze: 25 ° C.	(1) ACD

Ubucucike

Umutungo	Agaciro	Imiterere	Inkomoko
Ubucucike	1.460 ± 0.06 g / cm3	Ubushyuhe: 20 ° C;Kanda: 760 Torr	(1) ACD
Umubumbe wa Molar	281.6 ± 3.0 cm3 / mol	Ubushyuhe: 20 ° C;Kanda: 760 Torr	(1) ACD

Lipinski

Umutungo	Agaciro	Imiterere	Inkomoko
Impapuro zishobora guhinduka	7		(1) ACD
H Abakira	9		(1) ACD
H Abaterankunga	4		(1) ACD
H Abaterankunga / Abemera Sum	13		(1) ACD
logP	0.973 ± 0.586	Ubushyuhe: 25 ° C.	(1) ACD
Uburemere bwa molekile	411.41