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

• ChemBase编号: 740166
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2Cc3c(CC2)cccc3)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C24H31N5O3S/c1-16(2)12-22-25-21-14-19(26-33(31,32)27(3)4)13-20(23(21)28(22)5)24(30)29-11-10-17-8-6-7-9-18(17)15-29/h6-9,13-14,16,26H,10-12,15H2,1-5H3
• InChIKey: WYZMADUAEAELEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.444073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0367656
• LogD (pH = 7.4): 2.4516244
• Log P: 2.4651594
• 摩尔折射率: 130.1277 cm^3
• 极化性: 51.421947 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.83
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3