N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 347706
• 分子式: C21H22ClN5OS
• 平均质量: 427.95028
• 单一同位素质量: 427.12335903
• SMILES: c1(c2c(nc(n1)CNC(=O)CSc1ccncc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(CSc1ccncc1)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C21H22ClN5OS/c22-14-5-6-18-17(11-14)21(25-15-3-1-2-4-15)27-19(26-18)12-24-20(28)13-29-16-7-9-23-10-8-16/h5-11,15H,1-4,12-13H2,(H,24,28)(H,25,26,27)
• InChIKey: AFZFMMIWPJEZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.232629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5937698
• LogD (pH = 7.4): 3.6963296
• Log P: 3.6978517
• 摩尔折射率: 118.2022 cm^3
• 极化性: 45.998352 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.92
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7