6-(3-acetylphenyl)-2,4-dimethylpyridine-3-carbonitrile

• ChemBase编号: 535362
• 分子式: C16H14N2O
• 平均质量: 250.29516
• 单一同位素质量: 250.11061308
• SMILES: n1c(cc(c(c1C)C#N)C)c1cc(C(=O)C)ccc1
• Canonical SMILES: N#Cc1c(C)cc(nc1C)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H14N2O/c1-10-7-16(18-11(2)15(10)9-17)14-6-4-5-13(8-14)12(3)19/h4-8H,1-3H3
• InChIKey: GQXBWBKNOPCTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-acetylphenyl)-2,4-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 6-(3-acetylphenyl)-2,4-dimethylpyridine-3-carbonitrile
• 别名: 6-(3-acetylphenyl)-2,4-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.977378
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8466744
• LogD (pH = 7.4): 2.847178
• Log P: 2.8471844
• 摩尔折射率: 74.4224 cm^3
• 极化性: 29.515453 Å^3
• 极化表面积: 53.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.56
• 极化表面积: 53.75 Å^2
• 可自由旋转的化学键: 2