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

• ChemBase编号: 852051
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(C(=O)NC(c2nc(c[nH]2)C)CC)c[nH]c(=O)cc1
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C13H16N4O2/c1-3-10(12-15-6-8(2)16-12)17-13(19)9-4-5-11(18)14-7-9/h4-7,10H,3H2,1-2H3,(H,14,18)(H,15,16)(H,17,19)
• InChIKey: MSWYDZSYMRLOBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587144
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.80977076
• LogD (pH = 7.4): -0.2461657
• Log P: -0.22952442
• 摩尔折射率: 71.2672 cm^3
• 极化性: 26.713243 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: -0.83
• LOG S: -1.7
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4