8-methoxy-2-methyl-5-(3-methylpyrazin-2-yl)quinoline

• ChemBase编号: 842456
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: c1(c2c(nc(cc2)C)c(cc1)OC)c1nccnc1C
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1nccnc1C
• InChI: InChI=1S/C16H15N3O/c1-10-4-5-13-12(15-11(2)17-8-9-18-15)6-7-14(20-3)16(13)19-10/h4-9H,1-3H3
• InChIKey: JAJMWJMBJVFYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-(3-methylpyrazin-2-yl)quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-(3-methylpyrazin-2-yl)quinoline
• 别名: 8-methoxy-2-methyl-5-(3-methyl-2-pyrazinyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8315355
• LogD (pH = 7.4): 1.833673
• Log P: 1.8337004
• 摩尔折射率: 76.0759 cm^3
• 极化性: 32.238064 Å^3
• 极化表面积: 47.9 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.45
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2