N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2,6-trimethylpyridine-4-carboxamide

• ChemBase编号: 616039
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C17H21N3O/c1-11-6-12(2)19-16(7-11)10-20(5)17(21)15-8-13(3)18-14(4)9-15/h6-9H,10H2,1-5H3
• InChIKey: LDNOIBYQTDEJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2,6-trimethylpyridine-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2,6-trimethylpyridine-4-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,2,6-trimethylisonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1199547
• LogD (pH = 7.4): 1.5413536
• Log P: 1.5493703
• 摩尔折射率: 83.5221 cm^3
• 极化性: 31.695751 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.08
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3