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

• ChemBase编号: 336400
• 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)NCCc2ncccc2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C22H30N6O3S/c1-15(2)12-20-25-19-14-17(26-32(30,31)27(3)4)13-18(21(19)28(20)5)22(29)24-11-9-16-8-6-7-10-23-16/h6-8,10,13-15,26H,9,11-12H2,1-5H3,(H,24,29)
• InChIKey: RENVRVQALHESJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4492655
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.81629723
• LogD (pH = 7.4): 1.2877824
• Log P: 1.302407
• 摩尔折射率: 123.9417 cm^3
• 极化性: 49.419754 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.38
• LOG S: -6.17
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 6