N-[1-(2,4-difluorophenyl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 524787
• Molecular Formular: C16H16F2N4
• Molecular Mass: 302.3218464
• Monoisotopic Mass: 302.13430297
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC(c1c(cc(cc1)F)F)C
• Canonical SMILES: CCc1cc(NC(c2ccc(cc2F)F)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H16F2N4/c1-3-12-9-16(22-15(21-12)6-7-19-22)20-10(2)13-5-4-11(17)8-14(13)18/h4-10,20H,3H2,1-2H3
• InChIKey: VWCYYPWZFMIGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-difluorophenyl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[1-(2,4-difluorophenyl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[1-(2,4-difluorophenyl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4733524
• LogD (pH = 7.4): 3.4733992
• Log P: 3.4733999
• Molar Refractivity: 91.9033 cm^3
• Polarizability: 29.76305 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.68
• LOG S: -4.55
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 4