4,6-dimethyl-2-(pyridin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 400054
• 分子式: C13H13N3O
• 平均质量: 227.26182
• 单一同位素质量: 227.10586205
• SMILES: c1(c(nc(cc1C)C)c1ccncc1)C(=O)N
• Canonical SMILES: Cc1cc(C)c(c(n1)c1ccncc1)C(=O)N
• InChI: InChI=1S/C13H13N3O/c1-8-7-9(2)16-12(11(8)13(14)17)10-3-5-15-6-4-10/h3-7H,1-2H3,(H2,14,17)
• InChIKey: BLHTVIUWMGCHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(pyridin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-(pyridin-4-yl)pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2,4'-bipyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.777334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94114375
• LogD (pH = 7.4): 1.0645946
• Log P: 1.0664085
• 摩尔折射率: 65.2195 cm^3
• 极化性: 25.855587 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.46
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 2