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

• ChemBase编号: 644847
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C15H18N4O2/c1-9(2)13-5-4-12(15(21)19-13)14(20)18-8-11-7-16-10(3)6-17-11/h4-7,9H,8H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: HDJRBSTWGNKYPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38764098
• LogD (pH = 7.4): -0.3878193
• Log P: -0.3876233
• 摩尔折射率: 80.0213 cm^3
• 极化性: 29.935158 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: -0.43
• LOG S: -2.23
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4