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

• ChemBase编号: 493673
• 分子式: C22H30N6O3S
• 平均质量: 458.577
• 单一同位素质量: 458.21000985
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCc2ncccc2C)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NCc1ncccc1C)C
• InChI: InChI=1S/C22H30N6O3S/c1-14(2)10-20-25-18-12-16(26-32(30,31)27(4)5)11-17(21(18)28(20)6)22(29)24-13-19-15(3)8-7-9-23-19/h7-9,11-12,14,26H,10,13H2,1-6H3,(H,24,29)
• InChIKey: DYBKAORETCFKLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.448488
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0819323
• LogD (pH = 7.4): 1.564103
• Log P: 1.5788157
• 摩尔折射率: 124.2835 cm^3
• 极化性: 49.342426 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: 2.7
• LOG S: -6.12
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5