2-[4-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile

• ChemBase编号: 350489
• 分子式: C15H14ClN3O
• 平均质量: 287.74416
• 单一同位素质量: 287.08253976
• SMILES: c1(c(nc(nc1c1ccc(C(C#N)(C)C)cc1)C)O)Cl
• Canonical SMILES: N#CC(c1ccc(cc1)c1nc(C)nc(c1Cl)O)(C)C
• InChI: InChI=1S/C15H14ClN3O/c1-9-18-13(12(16)14(20)19-9)10-4-6-11(7-5-10)15(2,3)8-17/h4-7H,1-3H3,(H,18,19,20)
• InChIKey: HGGAOAJCHGUUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile
• IUPAC传统名: 2-[4-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile
• 别名: 2-[4-(5-chloro-6-hydroxy-2-methylpyrimidin-4-yl)phenyl]-2-methylpropanenitrile

理论计算性质

JChem

• Acid pKa: 10.745601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.266794
• LogD (pH = 7.4): 4.266612
• Log P: 4.266803
• 摩尔折射率: 78.5725 cm^3
• 极化性: 30.978115 Å^3
• 极化表面积: 69.8 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: 1
• Log P: 1.65
• LOG S: -2.97
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 2