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

• ChemBase编号: 327383
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H16N4O2/c1-2-10-5-9(6-12(18)17-10)13(19)15-4-3-11-7-14-8-16-11/h5-8H,2-4H2,1H3,(H,14,16)(H,15,19)(H,17,18)
• InChIKey: WHHNGORJVMADJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.935092
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2713684
• LogD (pH = 7.4): -0.5344059
• Log P: -0.48226795
• 摩尔折射率: 72.8511 cm^3
• 极化性: 26.787935 Å^3
• 极化表面积: 86.88 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: 3
• Log P: -0.96
• LOG S: -1.59
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5