6-fluoro-2-oxo-N-[2-(pyrazin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 455505
• Molecular Formular: C16H15FN4O2
• Molecular Mass: 314.3143032
• Monoisotopic Mass: 314.11790396
• SMILES: c12C(C(=O)NCCc3nccnc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1cnccn1)F
• InChI: InChI=1S/C16H15FN4O2/c17-10-1-2-14-12(7-10)13(8-15(22)21-14)16(23)20-4-3-11-9-18-5-6-19-11/h1-2,5-7,9,13H,3-4,8H2,(H,20,23)(H,21,22)
• InChIKey: AWPKIDNCNPMQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-N-[2-(pyrazin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-oxo-N-[2-(pyrazin-2-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-2-oxo-N-[2-(2-pyrazinyl)ethyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.731064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09359273
• LogD (pH = 7.4): -0.0935886
• Log P: -0.09358836
• Molar Refractivity: 81.8371 cm^3
• Polarizability: 30.582603 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -2.56
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4