6-fluoro-2-oxo-N-(pyrimidin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 461019
• Molecular Formular: C15H11FN4O2
• Molecular Mass: 298.2718432
• Monoisotopic Mass: 298.08660383
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCc1ncncc1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCc1ccncn1
• InChI: InChI=1S/C15H11FN4O2/c16-9-1-2-13-11(5-9)12(6-14(21)20-13)15(22)18-7-10-3-4-17-8-19-10/h1-6,8H,7H2,(H,18,22)(H,20,21)
• InChIKey: PPTHHJLTVXDLMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-N-(pyrimidin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-oxo-N-(pyrimidin-4-ylmethyl)-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-2-oxo-N-(pyrimidin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.312803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5300764
• LogD (pH = 7.4): 0.5300988
• Log P: 0.5300996
• Molar Refractivity: 78.9684 cm^3
• Polarizability: 28.573196 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: -2.65
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3