6-fluoro-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 399758
• Molecular Formular: C17H14FN5O2
• Molecular Mass: 339.3237632
• Monoisotopic Mass: 339.11315293
• SMILES: c12nc(cn1cccn2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cn2c(n1)nccc2)F
• InChI: InChI=1S/C17H14FN5O2/c18-10-2-3-14-12(6-10)13(7-15(24)22-14)16(25)20-8-11-9-23-5-1-4-19-17(23)21-11/h1-6,9,13H,7-8H2,(H,20,25)(H,22,24)
• InChIKey: SGBUCQFHKWSCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.831155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06238388
• LogD (pH = 7.4): -0.061223425
• Log P: -0.061207153
• Molar Refractivity: 90.1831 cm^3
• Polarizability: 32.628033 Å^3
• Polar Surface Area: 88.39 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: -3.02
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 3