N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 825743
• 分子式: C21H24ClN5OS
• 平均质量: 429.96616
• 单一同位素质量: 429.13900909
• SMILES: c1(c2c(nc(n1)CNC(=O)Cc1sc(nc1C)C)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C21H24ClN5OS/c1-12-18(29-13(2)24-12)10-20(28)23-11-19-26-17-8-7-14(22)9-16(17)21(27-19)25-15-5-3-4-6-15/h7-9,15H,3-6,10-11H2,1-2H3,(H,23,28)(H,25,26,27)
• InChIKey: YORUEAMPLKVDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• 别名: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.478153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9034193
• LogD (pH = 7.4): 3.9065745
• Log P: 3.906618
• 摩尔折射率: 116.7003 cm^3
• 极化性: 45.153214 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.97
• LOG S: -6.87
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6