2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-1,3-benzodiazole-4-carboxamide

• ChemBase编号: 654245
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c12nc([nH]c2cccc1C(=O)NCC1CN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cccc2c1nc([nH]2)C)C
• InChI: InChI=1S/C18H26N4O/c1-12(2)10-22-8-7-14(11-22)9-19-18(23)15-5-4-6-16-17(15)21-13(3)20-16/h4-6,12,14H,7-11H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: TYMTXKDOAWQMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-1,3-benzodiazole-4-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-methyl-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.543242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.840966
• LogD (pH = 7.4): -0.6397312
• Log P: 1.6592183
• 摩尔折射率: 92.6978 cm^3
• 极化性: 36.630962 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.25
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5