8-fluoro-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}quinoline-2-carboxamide

• ChemBase ID: 340279
• Molecular Formular: C17H12F4N4O
• Molecular Mass: 364.2969928
• Monoisotopic Mass: 364.0947239
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2ccc3c(n2)c(F)ccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12F4N4O/c1-9-7-13(17(19,20)21)25-14(23-9)8-22-16(26)12-6-5-10-3-2-4-11(18)15(10)24-12/h2-7H,8H2,1H3,(H,22,26)
• InChIKey: ZGMCGPABRGRVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4066632
• LogD (pH = 7.4): 3.40667
• Log P: 3.4066703
• Molar Refractivity: 84.7796 cm^3
• Polarizability: 32.02225 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.03
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4