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

• ChemBase编号: 761859
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)c(nc[nH]1)C
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C14H24N4O/c1-10(2)7-18-5-4-12(8-18)6-15-14(19)13-11(3)16-9-17-13/h9-10,12H,4-8H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: SOSRXKMAKOKAPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.005356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.268063
• LogD (pH = 7.4): -2.1993258
• Log P: -0.008112867
• 摩尔折射率: 76.7704 cm^3
• 极化性: 29.121185 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: 1.72
• LOG S: -2.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5