2-methyl-2-[4-(trimethylpyrimidin-4-yl)phenyl]propanenitrile

• ChemBase编号: 651128
• 分子式: C17H19N3
• 平均质量: 265.35286
• 单一同位素质量: 265.15789762
• SMILES: c1(c(c(nc(n1)C)C)C)c1ccc(C(C#N)(C)C)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1nc(C)nc(c1C)C)(C)C
• InChI: InChI=1S/C17H19N3/c1-11-12(2)19-13(3)20-16(11)14-6-8-15(9-7-14)17(4,5)10-18/h6-9H,1-5H3
• InChIKey: DCMCGTIQQJWRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(trimethylpyrimidin-4-yl)phenyl]propanenitrile
• IUPAC传统名: 2-methyl-2-[4-(trimethylpyrimidin-4-yl)phenyl]propanenitrile
• 别名: 2-methyl-2-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]propanenitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0507016
• LogD (pH = 7.4): 4.0561547
• Log P: 4.056225
• 摩尔折射率: 81.106 cm^3
• 极化性: 32.038177 Å^3
• 极化表面积: 49.57 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: 2.71
• LOG S: -3.71
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 2