2-ethyl-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 539734
• Molecular Formular: C16H16F3N3O
• Molecular Mass: 323.3129496
• Monoisotopic Mass: 323.12454681
• SMILES: C(=O)(N(Cc1c(C(F)(F)F)cccc1)C)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H16F3N3O/c1-3-14-20-8-12(9-21-14)15(23)22(2)10-11-6-4-5-7-13(11)16(17,18)19/h4-9H,3,10H2,1-2H3
• InChIKey: RZAAXMQYKXAFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0566916
• LogD (pH = 7.4): 3.0567036
• Log P: 3.0567038
• Molar Refractivity: 81.4317 cm^3
• Polarizability: 29.36001 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -2.92
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4