3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino}propane-1,2-diol

• ChemBase ID: 486200
• Molecular Formular: C16H17FN4O2
• Molecular Mass: 316.3301832
• Monoisotopic Mass: 316.13355402
• SMILES: n12c(cc(nc1ccn2)c1c(F)cccc1)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1cc(nc2n1ncc2)c1ccccc1F)C)O
• InChI: InChI=1S/C16H17FN4O2/c1-20(9-11(23)10-22)16-8-14(12-4-2-3-5-13(12)17)19-15-6-7-18-21(15)16/h2-8,11,22-23H,9-10H2,1H3
• InChIKey: IQRSWQLNJITAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino}propane-1,2-diol
• IUPAC Traditional name: 3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino}propane-1,2-diol
• Synonyms: 3-[[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl](methyl)amino]-1,2-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7056125
• LogD (pH = 7.4): 1.7056476
• Log P: 1.7056482
• Molar Refractivity: 94.6909 cm^3
• Polarizability: 32.74855 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -2.93
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 5