6-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carboxylic acid

• ChemBase编号: 527032
• 分子式: C16H13N3O3
• 平均质量: 295.29272
• 单一同位素质量: 295.09569129
• SMILES: n1c(C(=O)O)cncc1c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C16H13N3O3/c1-9-3-4-11-10(5-6-14(22-2)15(11)18-9)12-7-17-8-13(19-12)16(20)21/h3-8H,1-2H3,(H,20,21)
• InChIKey: MGVOQMAVSAFFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carboxylic acid
• IUPAC传统名: 6-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carboxylic acid
• 别名: 6-(8-methoxy-2-methylquinolin-5-yl)pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.624955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32366502
• LogD (pH = 7.4): -1.6517253
• Log P: 1.2057445
• 摩尔折射率: 78.3686 cm^3
• 极化性: 32.727856 Å^3
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.13
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 3