N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 698549
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC(Cn1cncc1)C(C)C
• Canonical SMILES: CC(C(NC(=O)c1ccc(=O)n(c1)C)Cn1cncc1)C
• InChI: InChI=1S/C15H20N4O2/c1-11(2)13(9-19-7-6-16-10-19)17-15(21)12-4-5-14(20)18(3)8-12/h4-8,10-11,13H,9H2,1-3H3,(H,17,21)
• InChIKey: NXKNOLHDWNSZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3-methylbutan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.274366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22813448
• LogD (pH = 7.4): 0.23623656
• Log P: 0.30332246
• 摩尔折射率: 81.015 cm^3
• 极化性: 30.459663 Å^3
• 极化表面积: 67.23 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: 0.32
• LOG S: -2.88
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5