N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-3-(furan-2-yl)propanamide

• ChemBase编号: 674925
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1occc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(CCc1ccco1)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C21H23ClN4O2/c22-14-7-9-18-17(12-14)21(24-15-4-1-2-5-15)26-19(25-18)13-23-20(27)10-8-16-6-3-11-28-16/h3,6-7,9,11-12,15H,1-2,4-5,8,10,13H2,(H,23,27)(H,24,25,26)
• InChIKey: HPAKJWLRKICTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-3-(furan-2-yl)propanamide
• IUPAC传统名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-3-(furan-2-yl)propanamide
• 别名: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-3-(2-furyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.475273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0687103
• LogD (pH = 7.4): 4.0699906
• Log P: 4.0700107
• 摩尔折射率: 109.8215 cm^3
• 极化性: 42.55866 Å^3
• 极化表面积: 80.05 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: 4.19
• LOG S: -5.93
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7