5-[(dimethylsulfamoyl)amino]-1-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 313268
• 分子式: C21H30N6O3S2
• 平均质量: 478.6313
• 单一同位素质量: 478.18208085
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NC(c2nc(cs2)C)C)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NC(c1scc(n1)C)C)C
• InChI: InChI=1S/C21H30N6O3S2/c1-12(2)8-18-24-17-10-15(25-32(29,30)26(5)6)9-16(19(17)27(18)7)20(28)23-14(4)21-22-13(3)11-31-21/h9-12,14,25H,8H2,1-7H3,(H,23,28)
• InChIKey: VPEQMAIQEBLNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylsulfamoyl)amino]-1-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-[(dimethylsulfamoyl)amino]-3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-{[(dimethylamino)sulfonyl]amino}-2-isobutyl-1-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.4479685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1961482
• LogD (pH = 7.4): 1.6198264
• Log P: 1.6336884
• 摩尔折射率: 125.5422 cm^3
• 极化性: 49.87851 Å^3
• 极化表面积: 109.22 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: 2
• Log P: 3.13
• LOG S: -6.58
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5