4,6-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 604708
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C15H20N4O2/c1-5-11(13-16-7-10(4)17-13)19-15(21)12-8(2)6-9(3)18-14(12)20/h6-7,11H,5H2,1-4H3,(H,16,17)(H,18,20)(H,19,21)
• InChIKey: PGAPWJBNBLFVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.026964
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.21214505
• LogD (pH = 7.4): 0.35161653
• Log P: 0.36809877
• 摩尔折射率: 81.4434 cm^3
• 极化性: 30.383776 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 0.35
• LOG S: -2.91
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4