2-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 367538
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(C(=O)NC(Cc2nccnc2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CC(NC(=O)c1cc(=O)[nH]c2c1cccc2)Cc1cnccn1
• InChI: InChI=1S/C17H16N4O2/c1-11(8-12-10-18-6-7-19-12)20-17(23)14-9-16(22)21-15-5-3-2-4-13(14)15/h2-7,9-11H,8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: FRKVRSBYODDXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-quinoline-4-carboxamide
• 别名: N-[1-methyl-2-(2-pyrazinyl)ethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5291462
• LogD (pH = 7.4): 0.5291504
• Log P: 0.5291509
• 摩尔折射率: 86.8921 cm^3
• 极化性: 32.5243 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.75
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4