N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 674523
• 分子式: C17H17ClN4O2S2
• 平均质量: 408.92548
• 单一同位素质量: 408.04814548
• SMILES: S(=O)(=O)(c1sccc1)NCc1nc(c2c(n1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)CNS(=O)(=O)c1cccs1)N1CCCC1
• InChI: InChI=1S/C17H17ClN4O2S2/c18-12-5-6-14-13(10-12)17(22-7-1-2-8-22)21-15(20-14)11-19-26(23,24)16-4-3-9-25-16/h3-6,9-10,19H,1-2,7-8,11H2
• InChIKey: GMYWOXDQACWZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.775026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.038716
• LogD (pH = 7.4): 4.0235395
• Log P: 4.0399146
• 摩尔折射率: 103.332 cm^3
• 极化性: 41.11136 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: 3.81
• LOG S: -5.41
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4