2-[4-(3-hydroxyphenyl)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 739917
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: c1(nc(cc(n1)C)c1cc(O)ccc1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)c1cccc(c1)O
• InChI: InChI=1S/C17H14N2O2/c1-11-9-15(12-5-4-6-13(20)10-12)19-17(18-11)14-7-2-3-8-16(14)21/h2-10,20-21H,1H3
• InChIKey: AQMNBGCUSRUMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxyphenyl)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-(3-hydroxyphenyl)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-[4-(3-hydroxyphenyl)-6-methylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.307823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0770273
• LogD (pH = 7.4): 3.7352922
• Log P: 4.0839567
• 摩尔折射率: 91.4509 cm^3
• 极化性: 32.78971 Å^3
• 极化表面积: 66.24 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: 2
• Log P: 4.06
• LOG S: -4.12
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 2