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

• ChemBase ID: 795027
• Molecular Formular: C17H16FN5O
• Molecular Mass: 325.3402432
• Monoisotopic Mass: 325.13388838
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C)N)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H16FN5O/c1-10-7-15(21-17(19)20-10)23-6-5-14-13(9-23)16(22-24-14)11-3-2-4-12(18)8-11/h2-4,7-8H,5-6,9H2,1H3,(H2,19,20,21)
• InChIKey: LCZIWVJVNBQUHP-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]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.015123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8958959
• LogD (pH = 7.4): 2.0549595
• Log P: 2.7294514
• Molar Refractivity: 91.035 cm^3
• Polarizability: 33.488083 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.31
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2