N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-propylpyridine-4-carboxamide

• ChemBase编号: 638034
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C17H21N3O/c1-4-5-16-10-14(7-9-19-16)17(21)20(3)12-15-6-8-18-11-13(15)2/h6-11H,4-5,12H2,1-3H3
• InChIKey: BBZPAVCQLAYPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-propylpyridine-4-carboxamide
• 别名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-propylisonicotinamide

理论计算性质

Provided by Chembridge

• Log P: 1.44
• LOG S: -1.2
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 84.0892 cm^3
• 极化性: 31.849543 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0653698
• LogD (pH = 7.4): 2.3447878
• Log P: 2.3502626