8-(2-ethyl-6-methylpyrimidin-4-yl)quinoline

• ChemBase编号: 634535
• 分子式: C16H15N3
• 平均质量: 249.3104
• 单一同位素质量: 249.1265975
• SMILES: c1(c2c3ncccc3ccc2)nc(nc(c1)C)CC
• Canonical SMILES: CCc1nc(C)cc(n1)c1cccc2c1nccc2
• InChI: InChI=1S/C16H15N3/c1-3-15-18-11(2)10-14(19-15)13-8-4-6-12-7-5-9-17-16(12)13/h4-10H,3H2,1-2H3
• InChIKey: WUUZRAVCOVXTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethyl-6-methylpyrimidin-4-yl)quinoline
• IUPAC传统名: 8-(2-ethyl-6-methylpyrimidin-4-yl)quinoline
• 别名: 8-(2-ethyl-6-methylpyrimidin-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.595222
• LogD (pH = 7.4): 3.602609
• Log P: 3.6027038
• 摩尔折射率: 75.2506 cm^3
• 极化性: 31.634617 Å^3
• 极化表面积: 38.67 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.68
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 2