2-[4-methyl-6-(quinolin-8-yl)pyrimidin-2-yl]phenol

• ChemBase编号: 343935
• 分子式: C20H15N3O
• 平均质量: 313.3526
• 单一同位素质量: 313.12151212
• SMILES: c1(nc(c2c3ncccc3ccc2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1nc(nc(c1)c1cccc2c1nccc2)c1ccccc1O
• InChI: InChI=1S/C20H15N3O/c1-13-12-17(15-9-4-6-14-7-5-11-21-19(14)15)23-20(22-13)16-8-2-3-10-18(16)24/h2-12,24H,1H3
• InChIKey: OCVIHZTVJRYNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(quinolin-8-yl)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-(quinolin-8-yl)pyrimidin-2-yl]phenol
• 别名: 2-(4-methyl-6-quinolin-8-ylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.308716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5054607
• LogD (pH = 7.4): 4.170811
• Log P: 4.517623
• 摩尔折射率: 103.3913 cm^3
• 极化性: 38.925343 Å^3
• 极化表面积: 58.9 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: 3.36
• LOG S: -3.78
• 极化表面积: 58.9 Å^2
• 可自由旋转的化学键: 2