2-[4-(2,6-dimethylpyridin-4-yl)phenyl]-2-methylpropanenitrile

• ChemBase编号: 455580
• 分子式: C17H18N2
• 平均质量: 250.33822
• 单一同位素质量: 250.14699859
• SMILES: c1(c2ccc(C(C#N)(C)C)cc2)cc(nc(c1)C)C
• Canonical SMILES: N#CC(c1ccc(cc1)c1cc(C)nc(c1)C)(C)C
• InChI: InChI=1S/C17H18N2/c1-12-9-15(10-13(2)19-12)14-5-7-16(8-6-14)17(3,4)11-18/h5-10H,1-4H3
• InChIKey: RHCHWWYKQLLLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethylpyridin-4-yl)phenyl]-2-methylpropanenitrile
• IUPAC传统名: 2-[4-(2,6-dimethylpyridin-4-yl)phenyl]-2-methylpropanenitrile
• 别名: 2-[4-(2,6-dimethylpyridin-4-yl)phenyl]-2-methylpropanenitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.454522
• LogD (pH = 7.4): 3.4074452
• Log P: 3.4602368
• 摩尔折射率: 77.5827 cm^3
• 极化性: 31.207056 Å^3
• 极化表面积: 36.68 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: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.23
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 2