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

• ChemBase ID: 645052
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1C(=O)CC(c2c1cccc2)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CC(=O)Nc2c1cccc2)CC
• InChI: InChI=1S/C20H24N4O2/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/h5-11,16H,3-4,12-13H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: KRNNKVVYLSHXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.697531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3771589
• LogD (pH = 7.4): 2.0542958
• Log P: 2.0790148
• Molar Refractivity: 103.8397 cm^3
• Polarizability: 38.40652 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -3.24
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6