N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 607630
• 分子式: C24H23ClN6O
• 平均质量: 446.93202
• 单一同位素质量: 446.16218707
• SMILES: c1(c2c(nc(n1)CNC(=O)c1c(c3ncc[nH]3)cccc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(NC1CCCC1)nc(n2)CNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C24H23ClN6O/c25-15-9-10-20-19(13-15)23(29-16-5-1-2-6-16)31-21(30-20)14-28-24(32)18-8-4-3-7-17(18)22-26-11-12-27-22/h3-4,7-13,16H,1-2,5-6,14H2,(H,26,27)(H,28,32)(H,29,30,31)
• InChIKey: PQBPRVFBCNUCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(1H-imidazol-2-yl)benzamide
• 别名: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-2-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.354444
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.9677653
• LogD (pH = 7.4): 4.539663
• Log P: 4.5590434
• 摩尔折射率: 136.6806 cm^3
• 极化性: 48.875877 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.41
• LOG S: -7.46
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6