5-chloro-2-methyl-6-(quinolin-8-yl)pyrimidin-4-ol

• ChemBase编号: 473226
• 分子式: C14H10ClN3O
• 平均质量: 271.7017
• 单一同位素质量: 271.05123964
• SMILES: c1(c(c(nc(n1)C)O)Cl)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nc(O)c(c(n1)c1cccc2c1nccc2)Cl
• InChI: InChI=1S/C14H10ClN3O/c1-8-17-13(11(15)14(19)18-8)10-6-2-4-9-5-3-7-16-12(9)10/h2-7H,1H3,(H,17,18,19)
• InChIKey: YMPGWCNVWGKEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-6-(quinolin-8-yl)pyrimidin-4-ol
• IUPAC传统名: 5-chloro-2-methyl-6-(quinolin-8-yl)pyrimidin-4-ol
• 别名: 5-chloro-2-methyl-6-quinolin-8-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.689158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6633487
• LogD (pH = 7.4): 3.663892
• Log P: 3.6641188
• 摩尔折射率: 73.1314 cm^3
• 极化性: 30.415512 Å^3
• 极化表面积: 58.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.89
• 极化表面积: 58.9 Å^2
• 可自由旋转的化学键: 1