5-(2,4-dimethoxypyrimidin-5-yl)-8-methylquinoline

• ChemBase编号: 469785
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c1(c(nc(nc1)OC)OC)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: COc1nc(OC)ncc1c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C16H15N3O2/c1-10-6-7-11(12-5-4-8-17-14(10)12)13-9-18-16(21-3)19-15(13)20-2/h4-9H,1-3H3
• InChIKey: YHIRDTREIDENLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethoxypyrimidin-5-yl)-8-methylquinoline
• IUPAC传统名: 5-(2,4-dimethoxypyrimidin-5-yl)-8-methylquinoline
• 别名: 5-(2,4-dimethoxypyrimidin-5-yl)-8-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2974036
• LogD (pH = 7.4): 3.3255658
• Log P: 3.325938
• 摩尔折射率: 80.0069 cm^3
• 极化性: 32.95741 Å^3
• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.06
• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 3