2,3-dimethyl-N-(6-methylpyridin-3-yl)quinoxaline-6-carboxamide

• ChemBase编号: 839410
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)Nc1cnc(cc1)C)c2
• Canonical SMILES: Cc1ccc(cn1)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C17H16N4O/c1-10-4-6-14(9-18-10)21-17(22)13-5-7-15-16(8-13)20-12(3)11(2)19-15/h4-9H,1-3H3,(H,21,22)
• InChIKey: QBKMDYRKTASGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-(6-methylpyridin-3-yl)quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-(6-methylpyridin-3-yl)quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-(6-methyl-3-pyridinyl)-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.78797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4558355
• LogD (pH = 7.4): 1.5657822
• Log P: 1.5674013
• 摩尔折射率: 84.6015 cm^3
• 极化性: 33.068466 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.83
• LOG S: -3.75
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 2