6-ethyl-4-methyl-2-(pyridin-4-yl)quinoline

• ChemBase编号: 535525
• 分子式: C17H16N2
• 平均质量: 248.32234
• 单一同位素质量: 248.13134852
• SMILES: n1c(cc(c2c1ccc(c2)CC)C)c1ccncc1
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)c1ccncc1
• InChI: InChI=1S/C17H16N2/c1-3-13-4-5-16-15(11-13)12(2)10-17(19-16)14-6-8-18-9-7-14/h4-11H,3H2,1-2H3
• InChIKey: LHGHYACPAGTRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-methyl-2-(pyridin-4-yl)quinoline
• IUPAC传统名: 6-ethyl-4-methyl-2-(pyridin-4-yl)quinoline
• 别名: 6-ethyl-4-methyl-2-pyridin-4-ylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.349585
• LogD (pH = 7.4): 4.4168024
• Log P: 4.417715
• 摩尔折射率: 77.27 cm^3
• 极化性: 32.587776 Å^3
• 极化表面积: 25.78 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: 2
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.4
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 2