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

• ChemBase ID: 554096
• Molecular Formular: C20H17F3N4O
• Molecular Mass: 386.3703896
• Monoisotopic Mass: 386.13544584
• SMILES: C(=O)(N(Cc1c(C(F)(F)F)cccc1)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H17F3N4O/c1-27(13-14-7-5-6-10-17(14)20(21,22)23)18(28)15-11-24-19(25-12-15)26-16-8-3-2-4-9-16/h2-12H,13H2,1H3,(H,24,25,26)
• InChIKey: MGATZYUKCOZDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.811545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.068756
• LogD (pH = 7.4): 4.0687594
• Log P: 4.0687613
• Molar Refractivity: 100.6126 cm^3
• Polarizability: 36.416214 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -4.13
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6