2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1-(pyridin-2-yl)ethan-1-ol

• ChemBase ID: 513121
• Molecular Formular: C19H16FN5O
• Molecular Mass: 349.3616432
• Monoisotopic Mass: 349.13388838
• SMILES: n12c(nc(cc1NCC(c1ncccc1)O)c1c(F)cccc1)ccn2
• Canonical SMILES: OC(c1ccccn1)CNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H16FN5O/c20-14-6-2-1-5-13(14)16-11-19(25-18(24-16)8-10-23-25)22-12-17(26)15-7-3-4-9-21-15/h1-11,17,22,26H,12H2
• InChIKey: VSJLOXZRPDDABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1-(pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1-(pyridin-2-yl)ethanol
• Synonyms: 2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1-(2-pyridinyl)ethanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.1724 cm^3
• Polarizability: 37.12147 Å^3
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.416717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4544919
• LogD (pH = 7.4): 2.5003266
• Log P: 2.5009463

供应商提供(Chembridge)

• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -2.56