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

• ChemBase ID: 591508
• Molecular Formular: C22H18FN5O
• Molecular Mass: 387.4096232
• Monoisotopic Mass: 387.14953844
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)c1ncccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H18FN5O/c23-17-5-3-4-16(10-17)21-18-14-28(9-7-20(18)29-27-21)13-15-11-25-22(26-12-15)19-6-1-2-8-24-19/h1-6,8,10-12H,7,9,13-14H2
• InChIKey: RCKAXUZPXLIWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9312468
• LogD (pH = 7.4): 3.3821747
• Log P: 3.569746
• Molar Refractivity: 118.4799 cm^3
• Polarizability: 42.184704 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.0
• LOG S: -2.72
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4