N-[(4,6-dimethylpyridin-2-yl)methyl]-N,5,6-trimethylpyridine-3-carboxamide

• ChemBase编号: 853124
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(C(=O)N(Cc2nc(cc(c2)C)C)C)cc(c(nc1)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1cnc(c(c1)C)C)C
• InChI: InChI=1S/C17H21N3O/c1-11-6-13(3)19-16(7-11)10-20(5)17(21)15-8-12(2)14(4)18-9-15/h6-9H,10H2,1-5H3
• InChIKey: FLSGZWVMOYIYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,5,6-trimethylpyridine-3-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,5,6-trimethylpyridine-3-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,5,6-trimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4992177
• LogD (pH = 7.4): 1.9233583
• Log P: 1.9314215
• 摩尔折射率: 83.9718 cm^3
• 极化性: 31.695776 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: 1.39
• LOG S: -1.15
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3