8-fluoro-N-{3-[(5-methylpyridin-2-yl)amino]propyl}quinoline-2-carboxamide

• ChemBase ID: 381441
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H19FN4O/c1-13-6-9-17(23-12-13)21-10-3-11-22-19(25)16-8-7-14-4-2-5-15(20)18(14)24-16/h2,4-9,12H,3,10-11H2,1H3,(H,21,23)(H,22,25)
• InChIKey: JDDXWQQGTJUECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-{3-[(5-methylpyridin-2-yl)amino]propyl}quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-{3-[(5-methylpyridin-2-yl)amino]propyl}quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7391607
• LogD (pH = 7.4): 2.811422
• Log P: 2.9584343
• Molar Refractivity: 96.1448 cm^3
• Polarizability: 36.559868 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.14
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6