2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-N-propylacetamide

• ChemBase ID: 324361
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: n12c(nc(cc1NCC(=O)NCCC)c1ccc(cc1)F)ccn2
• Canonical SMILES: CCCNC(=O)CNc1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5O/c1-2-8-19-17(24)11-20-16-10-14(12-3-5-13(18)6-4-12)22-15-7-9-21-23(15)16/h3-7,9-10,20H,2,8,11H2,1H3,(H,19,24)
• InChIKey: HMFKFOWBKWBEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-N-propylacetamide
• IUPAC Traditional name: 2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-N-propylacetamide
• Synonyms: N~2~-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N~1~-propylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1648276
• LogD (pH = 7.4): 2.164866
• Log P: 2.1648664
• Molar Refractivity: 100.2774 cm^3
• Polarizability: 34.541035 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -3.23
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 6