2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]benzonitrile

• ChemBase编号: 454150
• 分子式: C18H14N4
• 平均质量: 286.33056
• 单一同位素质量: 286.12184647
• SMILES: n1c(c2c(C#N)cccc2)nccc1c1c(nc(cc1)C)C
• Canonical SMILES: N#Cc1ccccc1c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H14N4/c1-12-7-8-15(13(2)21-12)17-9-10-20-18(22-17)16-6-4-3-5-14(16)11-19/h3-10H,1-2H3
• InChIKey: KOBHTHXNFBPDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]benzonitrile
• IUPAC传统名: 2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]benzonitrile
• 别名: 2-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9745564
• LogD (pH = 7.4): 3.4519775
• Log P: 3.4634316
• 摩尔折射率: 95.6453 cm^3
• 极化性: 34.31421 Å^3
• 极化表面积: 62.46 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.04
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2