5-(5,6-dimethylpyrazin-2-yl)-2-methylquinoline

• ChemBase编号: 733854
• 分子式: C16H15N3
• 平均质量: 249.3104
• 单一同位素质量: 249.1265975
• SMILES: n1c(c2c3c(nc(cc3)C)ccc2)cnc(c1C)C
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1cnc(c(n1)C)C
• InChI: InChI=1S/C16H15N3/c1-10-7-8-14-13(5-4-6-15(14)18-10)16-9-17-11(2)12(3)19-16/h4-9H,1-3H3
• InChIKey: ODTIKBKOKDOSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5,6-dimethylpyrazin-2-yl)-2-methylquinoline
• IUPAC传统名: 5-(5,6-dimethylpyrazin-2-yl)-2-methylquinoline
• 别名: 5-(5,6-dimethylpyrazin-2-yl)-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0310228
• LogD (pH = 7.4): 2.1214533
• Log P: 2.1227417
• 摩尔折射率: 74.2042 cm^3
• 极化性: 31.545628 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.64
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1