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

• ChemBase编号: 433198
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(c2c(nc(n1)CNC(=O)Cc1c(OC)cccc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: COc1ccccc1CC(=O)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-30-20-9-5-2-6-15(20)12-22(29)25-14-21-27-19-11-10-16(24)13-18(19)23(28-21)26-17-7-3-4-8-17/h2,5-6,9-11,13,17H,3-4,7-8,12,14H2,1H3,(H,25,29)(H,26,27,28)
• InChIKey: WRJAHOPUAJXSMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.6
• LOG S: -6.47
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 4.5427313
• LogD (pH = 7.4): 4.544012
• Log P: 4.5440307
• 摩尔折射率: 119.1388 cm^3
• 极化性: 46.365818 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.607602
• 质子受体: 5