4-[(6-methoxypyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 495022
• Molecular Formular: C17H17F3N4O2
• Molecular Mass: 366.3376896
• Monoisotopic Mass: 366.13036046
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)OC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ncnc(c1)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c1-26-15-7-14(21-10-22-15)23-12-6-16(25)24(9-12)8-11-4-2-3-5-13(11)17(18,19)20/h2-5,7,10,12H,6,8-9H2,1H3,(H,21,22,23)
• InChIKey: UVYNMLAFWSBYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methoxypyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 4-[(6-methoxypyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 4-[(6-methoxypyrimidin-4-yl)amino]-1-[2-(trifluoromethyl)benzyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.605639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3134909
• LogD (pH = 7.4): 2.3985248
• Log P: 2.3997266
• Molar Refractivity: 90.6934 cm^3
• Polarizability: 32.65818 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.83
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6