4-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 710325
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: c12c(noc1CCN(C2)Cc1nc(ncc1)C(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H21FN4O/c1-13(2)20-22-8-6-16(23-20)11-25-9-7-18-17(12-25)19(24-26-18)14-4-3-5-15(21)10-14/h3-6,8,10,13H,7,9,11-12H2,1-2H3
• InChIKey: FBVDIJGIPKNJNF-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]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-isopropylpyrimidine
• Synonyms: 3-(3-fluorophenyl)-5-[(2-isopropylpyrimidin-4-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1287644
• LogD (pH = 7.4): 3.890478
• Log P: 3.9178023
• Molar Refractivity: 98.9013 cm^3
• Polarizability: 38.24318 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: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -2.13
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4