5-chloro-2-methyl-6-[3-(2-methylpropoxy)phenyl]pyrimidin-4-ol

• ChemBase编号: 327075
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: c1(c(nc(nc1O)C)c1cc(OCC(C)C)ccc1)Cl
• Canonical SMILES: CC(COc1cccc(c1)c1nc(C)nc(c1Cl)O)C
• InChI: InChI=1S/C15H17ClN2O2/c1-9(2)8-20-12-6-4-5-11(7-12)14-13(16)15(19)18-10(3)17-14/h4-7,9H,8H2,1-3H3,(H,17,18,19)
• InChIKey: YFQAUELGVHAKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-6-[3-(2-methylpropoxy)phenyl]pyrimidin-4-ol
• IUPAC传统名: 5-chloro-2-methyl-6-[3-(2-methylpropoxy)phenyl]pyrimidin-4-ol
• 别名: 5-chloro-6-(3-isobutoxyphenyl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.737778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5377045
• LogD (pH = 7.4): 4.537518
• Log P: 4.5377126
• 摩尔折射率: 79.4175 cm^3
• 极化性: 31.818115 Å^3
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.81
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 4