(2S)-2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-hydroxypropanamide

• ChemBase ID: 355802
• Molecular Formular: C15H14FN5O2
• Molecular Mass: 315.3023632
• Monoisotopic Mass: 315.11315293
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N[C@H](C(=O)N)CO
• Canonical SMILES: OC[C@@H](C(=O)N)Nc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C15H14FN5O2/c16-10-4-2-1-3-9(10)11-7-14(20-12(8-22)15(17)23)21-13(19-11)5-6-18-21/h1-7,12,20,22H,8H2,(H2,17,23)/t12-/m0/s1
• InChIKey: KLUKIDSEDGUWGD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-hydroxypropanamide
• IUPAC Traditional name: (2S)-2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-hydroxypropanamide
• Synonyms: N~2~-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-L-serinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.531471
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.58366764
• LogD (pH = 7.4): 0.58371377
• Log P: 0.58371437
• Molar Refractivity: 92.1457 cm^3
• Polarizability: 31.521269 Å^3
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.74
• LOG S: -2.98
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 5