dimethyl({[1-methyl-2-(2-methylpropyl)-7-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine

• ChemBase编号: 524764
• 分子式: C25H34N6O3S
• 平均质量: 498.64086
• 单一同位素质量: 498.24130998
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2C(c3cnccc3)CCCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C25H34N6O3S/c1-17(2)13-23-27-21-15-19(28-35(33,34)29(3)4)14-20(24(21)30(23)5)25(32)31-12-7-6-10-22(31)18-9-8-11-26-16-18/h8-9,11,14-17,22,28H,6-7,10,12-13H2,1-5H3
• InChIKey: RJHWWVBCWOACOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[1-methyl-2-(2-methylpropyl)-7-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine
• IUPAC传统名: dimethyl({[1-methyl-2-(2-methylpropyl)-7-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,3-benzodiazol-5-yl]sulfamoyl})amine
• 别名: N'-(2-isobutyl-1-methyl-7-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1H-benzimidazol-5-yl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 9.443597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6223745
• LogD (pH = 7.4): 2.1033027
• Log P: 2.1177316
• 摩尔折射率: 136.4734 cm^3
• 极化性: 54.210674 Å^3
• 极化表面积: 100.43 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: 1
• Log P: 3.14
• LOG S: -5.93
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 4