1-{5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carbonyl}piperidine-3-carboxamide

• ChemBase编号: 379388
• 分子式: C21H32N6O4S
• 平均质量: 464.58158
• 单一同位素质量: 464.22057453
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2CC(C(=O)N)CCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C21H32N6O4S/c1-13(2)9-18-23-17-11-15(24-32(30,31)25(3)4)10-16(19(17)26(18)5)21(29)27-8-6-7-14(12-27)20(22)28/h10-11,13-14,24H,6-9,12H2,1-5H3,(H2,22,28)
• InChIKey: MSIRTQIPGJYNHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4446945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30768797
• LogD (pH = 7.4): 0.109258436
• Log P: 0.12287323
• 摩尔折射率: 122.2556 cm^3
• 极化性: 48.60137 Å^3
• 极化表面积: 130.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.13
• LOG S: -3.64
• 极化表面积: 130.63 Å^2
• 可自由旋转的化学键: 4