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

• ChemBase ID: 645592
• Molecular Formular: C17H16FN5O
• Molecular Mass: 325.3402432
• Monoisotopic Mass: 325.13388838
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1Nc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C17H16FN5O/c18-12-5-2-1-4-11(12)14-10-16(23-15(22-14)7-9-20-23)21-13-6-3-8-19-17(13)24/h1-2,4-5,7,9-10,13,21H,3,6,8H2,(H,19,24)
• InChIKey: JFULPBJZTBGMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidin-2-one
• IUPAC Traditional name: 3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidin-2-one
• Synonyms: 3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.30389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9032542
• LogD (pH = 7.4): 1.903289
• Log P: 1.9032899
• Molar Refractivity: 98.2911 cm^3
• Polarizability: 33.825703 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -2.61
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3