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

• ChemBase ID: 565304
• Molecular Formular: C16H15FN4O2
• Molecular Mass: 314.3143032
• Monoisotopic Mass: 314.11790396
• SMILES: c12NC(=O)CC(c1ccc(c2)F)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C1Nc2cc(F)ccc2C(C1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H15FN4O2/c1-9-6-19-11(7-18-9)8-20-16(23)13-5-15(22)21-14-4-10(17)2-3-12(13)14/h2-4,6-7,13H,5,8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: LDECODWKWAPYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 7-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.583457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1992461
• LogD (pH = 7.4): -0.19923368
• Log P: -0.19923092
• Molar Refractivity: 81.7292 cm^3
• Polarizability: 30.509241 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: -0.04
• LOG S: -2.77
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3