N,5-dimethyl-2-[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-imidazole-4-carboxamide

• ChemBase编号: 740300
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(nc([nH]c1C)C1CN(C(=O)C1)CC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc([nH]c1C)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C14H22N4O2/c1-8(2)6-18-7-10(5-11(18)19)13-16-9(3)12(17-13)14(20)15-4/h8,10H,5-7H2,1-4H3,(H,15,20)(H,16,17)
• InChIKey: BMVSNMYEJYYRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-2-[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-imidazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-2-[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-1H-imidazole-4-carboxamide
• 别名: 2-(1-isobutyl-5-oxo-3-pyrrolidinyl)-N,5-dimethyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.865406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11815451
• LogD (pH = 7.4): 0.1265095
• Log P: 0.12793617
• 摩尔折射率: 76.5473 cm^3
• 极化性: 28.837936 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.24
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4