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

• ChemBase ID: 841390
• Molecular Formular: C16H14FN5O
• Molecular Mass: 311.3136632
• Monoisotopic Mass: 311.11823831
• SMILES: c12c(noc2CCN(c2nc(ccn2)N)C1)c1c(F)cccc1
• Canonical SMILES: Nc1ccnc(n1)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C16H14FN5O/c17-12-4-2-1-3-10(12)15-11-9-22(8-6-13(11)23-21-15)16-19-7-5-14(18)20-16/h1-5,7H,6,8-9H2,(H2,18,19,20)
• InChIKey: VKJQBYFDOMNRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3545768
• LogD (pH = 7.4): 2.427628
• Log P: 2.598081
• Molar Refractivity: 86.4435 cm^3
• Polarizability: 31.73416 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: 3.01
• LOG S: -4.04
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 2