2,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 687825
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: C(=O)(c1cc(nc(c1)C)C)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C14H16N4O/c1-9-4-12(5-10(2)18-9)14(19)17-8-13-7-15-11(3)6-16-13/h4-7H,8H2,1-3H3,(H,17,19)
• InChIKey: ZUUPZNKRFGQGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.224206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48365504
• LogD (pH = 7.4): -0.40648037
• Log P: -0.4053996
• 摩尔折射率: 71.4273 cm^3
• 极化性: 27.203705 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.56
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3