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

• ChemBase ID: 361978
• Molecular Formular: C20H19FN4O2
• Molecular Mass: 366.3888632
• Monoisotopic Mass: 366.14920409
• SMILES: c12c(noc1CCN(C2)Cc1nc(nc(c1)O)C1CC1)c1c(F)cccc1
• Canonical SMILES: Oc1cc(CN2CCc3c(C2)c(no3)c2ccccc2F)nc(n1)C1CC1
• InChI: InChI=1S/C20H19FN4O2/c21-16-4-2-1-3-14(16)19-15-11-25(8-7-17(15)27-24-19)10-13-9-18(26)23-20(22-13)12-5-6-12/h1-4,9,12H,5-8,10-11H2,(H,22,23,26)
• InChIKey: GHPLVEFBYHZCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidin-4-ol
• IUPAC Traditional name: 2-cyclopropyl-6-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidin-4-ol
• Synonyms: 2-cyclopropyl-6-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.905804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.506693
• LogD (pH = 7.4): 3.7891707
• Log P: 3.7942927
• Molar Refractivity: 99.3935 cm^3
• Polarizability: 38.141582 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -1.53
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4