5-hydroxy-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 704917
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)c1ncc(nc1)O)C
• Canonical SMILES: O=C1CC(CNC(=O)c2cnc(cn2)O)c2c(N1C)cccc2
• InChI: InChI=1S/C16H16N4O3/c1-20-13-5-3-2-4-11(13)10(6-15(20)22)7-19-16(23)12-8-18-14(21)9-17-12/h2-5,8-10H,6-7H2,1H3,(H,18,21)(H,19,23)
• InChIKey: KPHXNDUGLQEAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.712101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11648979
• LogD (pH = 7.4): 0.11443537
• Log P: 0.11651605
• 摩尔折射率: 83.0825 cm^3
• 极化性: 31.30275 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.89
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3