2-chloro-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 588561
• 分子式: C20H21ClN4O2S
• 平均质量: 416.92434
• 单一同位素质量: 416.10737461
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: Cc1cccc2c1nc(CNS(=O)(=O)c1ccccc1Cl)nc2N1CCCC1
• InChI: InChI=1S/C20H21ClN4O2S/c1-14-7-6-8-15-19(14)23-18(24-20(15)25-11-4-5-12-25)13-22-28(26,27)17-10-3-2-9-16(17)21/h2-3,6-10,22H,4-5,11-13H2,1H3
• InChIKey: QNJHJVZTGORBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 2-chloro-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzenesulfonamide
• 别名: 2-chloro-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.061234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7917213
• LogD (pH = 7.4): 4.7920713
• Log P: 4.800742
• 摩尔折射率: 112.1075 cm^3
• 极化性: 44.18543 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.31
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4