2-methoxy-5-methyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 817346
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C22H26N4O3S/c1-15-9-10-18(29-3)19(13-15)30(27,28)23-14-20-24-21-16(2)7-6-8-17(21)22(25-20)26-11-4-5-12-26/h6-10,13,23H,4-5,11-12,14H2,1-3H3
• InChIKey: DBERQJWZYGVDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-methyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 2-methoxy-5-methyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzenesulfonamide
• 别名: 2-methoxy-5-methyl-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• 极化性: 46.5733 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
• Acid pKa: 9.655254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.531338
• LogD (pH = 7.4): 4.537965
• Log P: 4.540277
• 摩尔折射率: 118.8071 cm^3

Provided by Chembridge

• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.27