N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 771533
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cc(=O)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C20H22N4O2/c1-3-24(4-2)19-14(8-7-11-21-19)13-22-20(26)16-12-18(25)23-17-10-6-5-9-15(16)17/h5-12H,3-4,13H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: LMJOXCIYTQICQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.368844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.726073
• LogD (pH = 7.4): 2.4031656
• Log P: 2.427881
• 摩尔折射率: 104.6923 cm^3
• 极化性: 38.232563 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6