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

• ChemBase编号: 364792
• 分子式: C21H24N4O4S2
• 平均质量: 460.56966
• 单一同位素质量: 460.12389727
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1cccc2c1nc(CNS(=O)(=O)c1ccc(cc1)S(=O)(=O)C)nc2N1CCCC1
• InChI: InChI=1S/C21H24N4O4S2/c1-15-6-5-7-18-20(15)23-19(24-21(18)25-12-3-4-13-25)14-22-31(28,29)17-10-8-16(9-11-17)30(2,26)27/h5-11,22H,3-4,12-14H2,1-2H3
• InChIKey: QFOWWWQILHKZJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.559631
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0842319
• LogD (pH = 7.4): 3.0903318
• Log P: 3.093183
• 摩尔折射率: 121.3063 cm^3
• 极化性: 48.28106 Å^3
• 极化表面积: 109.33 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: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.57
• 极化表面积: 109.33 Å^2
• 可自由旋转的化学键: 4