6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 628826
• Molecular Formular: C16H15FN4O2
• Molecular Mass: 314.3143032
• Monoisotopic Mass: 314.11790396
• SMILES: c12C(C(=O)NCc3ncc(nc3)C)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cnc(cn1)C)F
• InChI: InChI=1S/C16H15FN4O2/c1-9-6-19-11(7-18-9)8-20-16(23)13-5-15(22)21-14-3-2-10(17)4-12(13)14/h2-4,6-7,13H,5,8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: HLKBXWHMWBHMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-N-[(5-methyl-2-pyrazinyl)methyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.660468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1992461
• LogD (pH = 7.4): -0.19923323
• Log P: -0.19923092
• Molar Refractivity: 81.7292 cm^3
• Polarizability: 30.50891 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -2.64
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3