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

• ChemBase ID: 825184
• Molecular Formular: C18H17FN4O
• Molecular Mass: 324.3521832
• Monoisotopic Mass: 324.1386394
• SMILES: c12c(noc2CCN(c2nc(ncc2C)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1nc(C)ncc1C
• InChI: InChI=1S/C18H17FN4O/c1-11-9-20-12(2)21-18(11)23-7-6-16-15(10-23)17(22-24-16)13-4-3-5-14(19)8-13/h3-5,8-9H,6-7,10H2,1-2H3
• InChIKey: OIYVENDEBFXTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.303803
• LogD (pH = 7.4): 3.949631
• Log P: 3.9696658
• Molar Refractivity: 91.4627 cm^3
• Polarizability: 34.102665 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: 2.21
• LOG S: -3.45
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2