dimethyl({[1-methyl-2-(2-methylpropyl)-7-(4-phenylpiperazine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine

• ChemBase编号: 585028
• 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)N2CCN(CC2)c2ccccc2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H34N6O3S/c1-18(2)15-23-26-22-17-19(27-35(33,34)28(3)4)16-21(24(22)29(23)5)25(32)31-13-11-30(12-14-31)20-9-7-6-8-10-20/h6-10,16-18,27H,11-15H2,1-5H3
• InChIKey: HBYQMIQAAUCLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[1-methyl-2-(2-methylpropyl)-7-(4-phenylpiperazine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine
• IUPAC传统名: dimethyl({[1-methyl-2-(2-methylpropyl)-7-(4-phenylpiperazine-1-carbonyl)-1,3-benzodiazol-5-yl]sulfamoyl})amine
• 别名: N'-{2-isobutyl-1-methyl-7-[(4-phenyl-1-piperazinyl)carbonyl]-1H-benzimidazol-5-yl}-N,N-dimethylsulfamide

理论计算性质

Provided by Chembridge

• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.61

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.444503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0057073
• LogD (pH = 7.4): 2.4254074
• Log P: 2.4390376
• 摩尔折射率: 138.7541 cm^3
• 极化性: 54.411358 Å^3
• 极化表面积: 90.78 Å^2