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

• ChemBase编号: 494295
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1cc(OC)ccc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C24H27ClN4O2/c1-31-19-8-4-5-16(13-19)9-12-23(30)26-15-22-28-21-11-10-17(25)14-20(21)24(29-22)27-18-6-2-3-7-18/h4-5,8,10-11,13-14,18H,2-3,6-7,9,12,15H2,1H3,(H,26,30)(H,27,28,29)
• InChIKey: GBEICWCDHUWRLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.791203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9629707
• LogD (pH = 7.4): 4.964252
• Log P: 4.96427
• 摩尔折射率: 123.7398 cm^3
• 极化性: 48.20885 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.93
• LOG S: -6.62
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7