N,4-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-imidazole-5-carboxamide

• ChemBase编号: 560782
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(C(=O)N(CC2CN(CC(C)C)CC2)C)c(nc[nH]1)C
• Canonical SMILES: CC(CN1CCC(C1)CN(C(=O)c1[nH]cnc1C)C)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)7-19-6-5-13(9-19)8-18(4)15(20)14-12(3)16-10-17-14/h10-11,13H,5-9H2,1-4H3,(H,16,17)
• InChIKey: CBFIYAOPAXSPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-3H-imidazole-4-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-N,4-dimethyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.971533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0398097
• LogD (pH = 7.4): -1.9631338
• Log P: 0.21883754
• 摩尔折射率: 81.6671 cm^3
• 极化性: 30.960926 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.3
• LOG S: -2.34
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5