2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase ID: 692307
• Molecular Formular: C16H18F3N5O2
• Molecular Mass: 369.3416296
• Monoisotopic Mass: 369.1412595
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c1-8-6-12(16(17,18)19)24-13(21-8)4-5-20-14(25)7-11-9(2)22-10(3)23-15(11)26/h6H,4-5,7H2,1-3H3,(H,20,25)(H,22,23,26)
• InChIKey: AZODQPADLXIIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217181
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8077715
• LogD (pH = 7.4): 0.80187327
• Log P: 0.8078703
• Molar Refractivity: 88.1914 cm^3
• Polarizability: 32.17051 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.4
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6