3-(5-ethyl-2-methylpyrimidin-4-yl)quinoline

• ChemBase编号: 341589
• 分子式: C16H15N3
• 平均质量: 249.3104
• 单一同位素质量: 249.1265975
• SMILES: c1(c2cc3c(nc2)cccc3)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C16H15N3/c1-3-12-9-17-11(2)19-16(12)14-8-13-6-4-5-7-15(13)18-10-14/h4-10H,3H2,1-2H3
• InChIKey: IHQWVHHQCFTFPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-2-methylpyrimidin-4-yl)quinoline
• IUPAC传统名: 3-(5-ethyl-2-methylpyrimidin-4-yl)quinoline
• 别名: 3-(5-ethyl-2-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): 3.6670456
• LogD (pH = 7.4): 3.672976
• Log P: 3.6730523
• 摩尔折射率: 75.6744 cm^3
• 极化性: 31.632212 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: 2.6
• LOG S: -3.24
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 2