N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 712066
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: C(=O)(NC(C1CC1)c1nccc(c1)C)c1cc(c(nc1)C)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C18H21N3O/c1-11-6-7-19-16(8-11)17(14-4-5-14)21-18(22)15-9-12(2)13(3)20-10-15/h6-10,14,17H,4-5H2,1-3H3,(H,21,22)
• InChIKey: DLPGTMHLKIBVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5,6-dimethylpyridine-3-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.172831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4163542
• LogD (pH = 7.4): 2.566797
• Log P: 2.568909
• 摩尔折射率: 86.1709 cm^3
• 极化性: 32.884937 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.35
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4