N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 442432
• 分子式: C25H27ClN6O2
• 平均质量: 478.97388
• 单一同位素质量: 478.18840181
• SMILES: c1(c2c(nc(n1)CNC(=O)Cc1ccc(N3C(=O)NCC3)cc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCNC1=O)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C25H27ClN6O2/c26-17-7-10-21-20(14-17)24(29-18-3-1-2-4-18)31-22(30-21)15-28-23(33)13-16-5-8-19(9-6-16)32-12-11-27-25(32)34/h5-10,14,18H,1-4,11-13,15H2,(H,27,34)(H,28,33)(H,29,30,31)
• InChIKey: TZVCHXAAGOBNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.63241
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7011747
• LogD (pH = 7.4): 3.7024584
• Log P: 3.702477
• 摩尔折射率: 132.2589 cm^3
• 极化性: 50.980278 Å^3
• 极化表面积: 99.25 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: 3
• Log P: 3.22
• LOG S: -7.26
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 7