1-ethyl-6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 774014
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C15H18N4O2/c1-4-19-11(3)5-6-13(15(19)21)14(20)18-9-12-8-16-10(2)7-17-12/h5-8H,4,9H2,1-3H3,(H,18,20)
• InChIKey: SQBGHEAULJZYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.199365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69464976
• LogD (pH = 7.4): -0.69463533
• Log P: -0.6946345
• 摩尔折射率: 80.671 cm^3
• 极化性: 29.935158 Å^3
• 极化表面积: 75.19 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: 1
• Log P: -0.37
• LOG S: -2.28
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4