1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-[2-({6-[(1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl}amino)ethyl]-2,3-dihydro-1,3-thiazol-2-ylidene]urea|1-[5-methyl-2-(trifluoromethyl)furan-3-yl...

基本信息

化学结构

分子式

C₁₈H₁₇F₃N₁₀O₂S

分子量

494.4535896

精确质量

494.12087549

电荷

InChI

InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)

InChIKey

KNTGXMNWVXZIMW-UHFFFAOYSA-N

Canonic Smiles

O=C(/N=c\1/[nH]cc(s1)CCNc1ncnc(c1)Nc1n[nH]cn1)Nc1cc(oc1C(F)(F)F)C

Isomeric Smiles

[nH]1nc(Nc2cc(NCCc3c[nH]/c(=N/C(=O)Nc4c(C(F)(F)F)oc(c4)C)/s3)ncn2)nc1

计算属性

JChem

Acid pKa

7.3066993

质子受体

质子供体

LogD (pH = 5.5)

1.9906589

LogD (pH = 7.4)

1.9783248

Log P

2.1733704

摩尔折射率

123.7109

极化性

42.22259

极化表面积

158.04

可自由旋转的化学键

里宾斯基五规则

true

ALOGPS 2.1

Log P

3.17

LOG S

-3.39

溶解度

2.01e-01 g/l

数据来源

学术数据

数据来源

名称和标识

IUPAC标准名

1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-[2-({6-[(1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl}amino)ethyl]-2,3-dihydro-1,3-thiazol-2-ylidene]urea

别名

1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea

IUPAC传统名

1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-3H-1,3-thiazol-2-ylidene]urea

名称和标识

数据登录号

PubChem CID

24875313

PubChem SID

99444260160968852

数据登录号

化合物性质