3-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3,4-dihydropteridin-4-one

• ChemBase ID: 381597
• Molecular Formular: C14H8F4N4O
• Molecular Mass: 324.2331328
• Monoisotopic Mass: 324.06342378
• SMILES: n1(c(=O)c2c(nc1)nccn2)Cc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(Cn2cnc3c(c2=O)nccn3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F4N4O/c15-10-4-8(3-9(5-10)14(16,17)18)6-22-7-21-12-11(13(22)23)19-1-2-20-12/h1-5,7H,6H2
• InChIKey: YMKFTFRXZFOARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 3-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}pteridin-4-one
• Synonyms: 3-[3-fluoro-5-(trifluoromethyl)benzyl]pteridin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2384043
• LogD (pH = 7.4): 2.2384045
• Log P: 2.2384045
• Molar Refractivity: 74.2265 cm^3
• Polarizability: 25.728292 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -2.65
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 2