N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 790389
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20N4O2/c1-12-16(14-6-7-21-9-13(14)10-22-12)11-23-20(26)18-8-19(25)15-4-2-3-5-17(15)24-18/h2-5,8,10,21H,6-7,9,11H2,1H3,(H,23,26)(H,24,25)
• InChIKey: UXCJJHZCKOGALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-1,4-dihydro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.230986
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7763195
• LogD (pH = 7.4): -0.25966275
• Log P: 0.36668077
• 摩尔折射率: 102.6477 cm^3
• 极化性: 37.657227 Å^3
• 极化表面积: 83.12 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: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -1.65
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3