4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,5-dimethylpyrimidine

• ChemBase ID: 517550
• Molecular Formular: C18H17FN4O
• Molecular Mass: 324.3521832
• Monoisotopic Mass: 324.1386394
• SMILES: c12c(noc2CCN(c2nc(ncc2C)C)C1)c1c(F)cccc1
• Canonical SMILES: Cc1ncc(c(n1)N1CCc2c(C1)c(no2)c1ccccc1F)C
• InChI: InChI=1S/C18H17FN4O/c1-11-9-20-12(2)21-18(11)23-8-7-16-14(10-23)17(22-24-16)13-5-3-4-6-15(13)19/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: BNAIQPKZSRGUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,5-dimethylpyrimidine
• IUPAC Traditional name: 4-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,5-dimethylpyrimidine
• Synonyms: 5-(2,5-dimethylpyrimidin-4-yl)-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3038046
• LogD (pH = 7.4): 3.949631
• Log P: 3.9696658
• Molar Refractivity: 91.4627 cm^3
• Polarizability: 34.10845 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -3.87
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2