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

• ChemBase编号: 836662
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N(C(=O)c1cc(nc(c1)C)C)C(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C18H21N3O/c1-11-5-4-6-16(20-11)17(14-7-8-14)21-18(22)15-9-12(2)19-13(3)10-15/h4-6,9-10,14,17H,7-8H2,1-3H3,(H,21,22)
• InChIKey: OEYCSFLSLDZDHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.658127
• LogD (pH = 7.4): 1.8027894
• Log P: 1.8048064
• 摩尔折射率: 85.2715 cm^3
• 极化性: 32.886707 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: 2.29
• LOG S: -2.01
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4