4-ethyl-6-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine

• ChemBase ID: 714491
• Molecular Formular: C19H17F3N4O
• Molecular Mass: 374.3596896
• Monoisotopic Mass: 374.13544584
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCc1ncnc(c1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O/c1-2-14-9-17(24-11-23-14)26-8-7-16-15(10-26)18(25-27-16)12-3-5-13(6-4-12)19(20,21)22/h3-6,9,11H,2,7-8,10H2,1H3
• InChIKey: CERHURDCBLBREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• IUPAC Traditional name: 4-ethyl-6-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• Synonyms: 5-(6-ethylpyrimidin-4-yl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8774886
• LogD (pH = 7.4): 4.305674
• Log P: 4.315274
• Molar Refractivity: 96.7728 cm^3
• Polarizability: 35.53734 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -4.84
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3