6-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 602063
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C14H16N4O2/c1-3-11-4-10(5-13(19)18-11)14(20)17-8-12-7-15-9(2)6-16-12/h4-7H,3,8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: HRBVXRVQSOEPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9379835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9048023
• LogD (pH = 7.4): -0.90489703
• Log P: -0.90478534
• 摩尔折射率: 75.4746 cm^3
• 极化性: 28.0995 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.84
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4