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

• ChemBase编号: 566995
• 分子式: C22H32N6O3S2
• 平均质量: 492.65788
• 单一同位素质量: 492.19773091
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N(C(c2nc(cs2)C)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)N(C(c1scc(n1)C)C)C)C
• InChI: InChI=1S/C22H32N6O3S2/c1-13(2)9-19-24-18-11-16(25-33(30,31)26(5)6)10-17(20(18)28(19)8)22(29)27(7)15(4)21-23-14(3)12-32-21/h10-13,15,25H,9H2,1-8H3
• InChIKey: COQLAWHEKHVMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylsulfamoyl)amino]-N,1-dimethyl-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]-N,3-dimethyl-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-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.44389
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4296398
• LogD (pH = 7.4): 1.8438576
• Log P: 1.8573645
• 摩尔折射率: 130.4389 cm^3
• 极化性: 51.714607 Å^3
• 极化表面积: 100.43 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: 2.84
• LOG S: -6.28
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5