5-chloro-6-(4-methoxy-2-methylphenyl)-2-methylpyrimidin-4-ol

• ChemBase编号: 610165
• 分子式: C13H13ClN2O2
• 平均质量: 264.70752
• 单一同位素质量: 264.06655535
• SMILES: c1(c(c(nc(n1)C)O)Cl)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)c1nc(C)nc(c1Cl)O
• InChI: InChI=1S/C13H13ClN2O2/c1-7-6-9(18-3)4-5-10(7)12-11(14)13(17)16-8(2)15-12/h4-6H,1-3H3,(H,15,16,17)
• InChIKey: KTRVONWBBWBWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-(4-methoxy-2-methylphenyl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-chloro-6-(4-methoxy-2-methylphenyl)-2-methylpyrimidin-4-ol
• 别名: 5-chloro-6-(4-methoxy-2-methylphenyl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.751456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.813618
• LogD (pH = 7.4): 3.8134375
• Log P: 3.8136256
• 摩尔折射率: 70.7145 cm^3
• 极化性: 28.056076 Å^3
• 极化表面积: 55.24 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: 2.0
• LOG S: -2.84
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 2