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

• ChemBase编号: 358173
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1c([nH]cc1C)C(NC(=O)c1[nH]c(=O)ccc1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C13H16N4O2/c1-3-9(12-14-7-8(2)15-12)17-13(19)10-5-4-6-11(18)16-10/h4-7,9H,3H2,1-2H3,(H,14,15)(H,16,18)(H,17,19)
• InChIKey: SNUNRHZTVLARFB-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-2-carboxamide
• IUPAC传统名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.57412
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6172186
• LogD (pH = 7.4): -0.055910807
• Log P: -0.036951795
• 摩尔折射率: 72.5733 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