3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase编号: 5011
• 分子式: C19H15F3N6OS2
• 平均质量: 464.4872096
• 单一同位素质量: 464.07008579
• SMILES: c1c(CCNc2c3c(ccs3)ncn2)sc(n1)NC(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
• InChIKey: JJHXPDTVQKWKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
• 别名: 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea

登记号

• PubChem SID: 160968443; 99443831
• PubChem CID: 24880024

理论计算性质

JChem

• Acid pKa: 10.16503
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.8809934
• LogD (pH = 7.4): 4.889889
• Log P: 4.8907204
• 摩尔折射率: 116.11 cm^3
• 极化性: 41.772255 Å^3
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.0
• LOG S: -5.12
• 溶解度: 3.49e-03 g/l

详细说明

DrugBank - DB07360

Drug information: experimental