2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase ID: 619437
• Molecular Formular: C12H12F3N5O3S
• Molecular Mass: 363.3155896
• Monoisotopic Mass: 363.06129493
• SMILES: c1(nc(no1)CCNC(=O)CSc1[nH]c(=O)cc(n1)C)C(F)(F)F
• Canonical SMILES: O=C(CSc1nc(C)cc(=O)[nH]1)NCCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N5O3S/c1-6-4-8(21)19-11(17-6)24-5-9(22)16-3-2-7-18-10(23-20-7)12(13,14)15/h4H,2-3,5H2,1H3,(H,16,22)(H,17,19,21)
• InChIKey: CHANYGCKDHUPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC Traditional name: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• Synonyms: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.703116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.372585
• LogD (pH = 7.4): 1.3536009
• Log P: 1.3728337
• Molar Refractivity: 80.9289 cm^3
• Polarizability: 28.852825 Å^3
• Polar Surface Area: 109.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.6
• LOG S: -2.36
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 7