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

• ChemBase编号: 736519
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O3S/c1-15-6-5-7-18-20(15)23-19(24-21(18)25-12-3-4-13-25)14-22-29(26,27)17-10-8-16(28-2)9-11-17/h5-11,22H,3-4,12-14H2,1-2H3
• InChIKey: MYBCTMAICDCKRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.428977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0315533
• LogD (pH = 7.4): 4.0399857
• Log P: 4.04047
• 摩尔折射率: 113.7659 cm^3
• 极化性: 44.806118 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.08
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4