3-(2,5-dimethylpyrimidin-4-yl)-2-methoxyquinoline

• ChemBase编号: 471002
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: c1(c2nc(ncc2C)C)c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1nc(C)ncc1C
• InChI: InChI=1S/C16H15N3O/c1-10-9-17-11(2)18-15(10)13-8-12-6-4-5-7-14(12)19-16(13)20-3/h4-9H,1-3H3
• InChIKey: BFWHETJFMWBBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylpyrimidin-4-yl)-2-methoxyquinoline
• IUPAC传统名: 3-(2,5-dimethylpyrimidin-4-yl)-2-methoxyquinoline
• 别名: 3-(2,5-dimethylpyrimidin-4-yl)-2-methoxyquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6828074
• LogD (pH = 7.4): 3.6831002
• Log P: 3.683104
• 摩尔折射率: 77.8501 cm^3
• 极化性: 32.243618 Å^3
• 极化表面积: 47.9 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: 0
• Log P: 2.29
• LOG S: -3.09
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2