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

• ChemBase编号: 693988
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: S(=O)(=O)(c1c(cc(cc1)OC)OC)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1S(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H26N4O4S/c1-15-7-6-8-17-21(15)24-20(25-22(17)26-11-4-5-12-26)14-23-31(27,28)19-10-9-16(29-2)13-18(19)30-3/h6-10,13,23H,4-5,11-12,14H2,1-3H3
• InChIKey: JFJNOVFNOMDBKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.887299
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.8354611
• LogD (pH = 7.4): 3.8429823
• Log P: 3.8443859
• 摩尔折射率: 120.2291 cm^3
• 极化性: 47.332134 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.57
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4