N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 319859
• Molecular Formular: C14H12F4N4O
• Molecular Mass: 328.2648928
• Monoisotopic Mass: 328.0947239
• SMILES: C(c1cc(cc(c1)CNC(=O)c1cnc(nc1)NC)F)(F)(F)F
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F4N4O/c1-19-13-21-6-9(7-22-13)12(23)20-5-8-2-10(14(16,17)18)4-11(15)3-8/h2-4,6-7H,5H2,1H3,(H,20,23)(H,19,21,22)
• InChIKey: OYPVFLOTRREYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-[3-fluoro-5-(trifluoromethyl)benzyl]-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.653528
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.020543
• LogD (pH = 7.4): 2.020638
• Log P: 2.0206394
• Molar Refractivity: 77.6399 cm^3
• Polarizability: 26.82584 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.8
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5