N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-3-carboxamide

• ChemBase编号: 513088
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: C(=O)(c1c(nccc1)C)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cccnc1C)C)C
• InChI: InChI=1S/C17H21N3O/c1-12-7-9-19-15(10-12)11-13(2)20(4)17(21)16-6-5-8-18-14(16)3/h5-10,13H,11H2,1-4H3
• InChIKey: VWAUYMPTFXSFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-3-carboxamide
• 别名: N,2-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6983613
• LogD (pH = 7.4): 1.936426
• Log P: 1.9402177
• 摩尔折射率: 83.4573 cm^3
• 极化性: 31.852314 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.41
• LOG S: -1.17
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4