1-[2-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one

• ChemBase ID: 513480
• Molecular Formular: C15H13F4N3O
• Molecular Mass: 327.2768328
• Monoisotopic Mass: 327.09947493
• SMILES: c1(C(F)(F)F)c(c(CNc2nc(c(cn2)C(=O)C)C)ccc1)F
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C15H13F4N3O/c1-8-11(9(2)23)7-21-14(22-8)20-6-10-4-3-5-12(13(10)16)15(17,18)19/h3-5,7H,6H2,1-2H3,(H,20,21,22)
• InChIKey: AFUGREJBEPBFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone
• Synonyms: 1-(2-{[2-fluoro-3-(trifluoromethyl)benzyl]amino}-4-methylpyrimidin-5-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6334665
• LogD (pH = 7.4): 2.635317
• Log P: 2.635341
• Molar Refractivity: 78.6591 cm^3
• Polarizability: 27.555408 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -4.34
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5