N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-5-fluoro-2-methylbenzene-1-sulfonamide

• ChemBase编号: 573301
• 分子式: C20H20ClFN4O2S
• 平均质量: 434.9148032
• 单一同位素质量: 434.0979528
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)NCc1nc(c2c(n1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)CNS(=O)(=O)c1cc(F)ccc1C)N1CCCC1
• InChI: InChI=1S/C20H20ClFN4O2S/c1-13-4-6-15(22)11-18(13)29(27,28)23-12-19-24-17-7-5-14(21)10-16(17)20(25-19)26-8-2-3-9-26/h4-7,10-11,23H,2-3,8-9,12H2,1H3
• InChIKey: GWMHSGRAPAGHDU-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}-5-fluoro-2-methylbenzene-1-sulfonamide
• IUPAC传统名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-5-fluoro-2-methylbenzenesulfonamide
• 别名: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-5-fluoro-2-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.505741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.946683
• LogD (pH = 7.4): 4.9446025
• Log P: 4.947713
• 摩尔折射率: 112.3239 cm^3
• 极化性: 43.847824 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: 4.84
• LOG S: -5.67
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4