1-ethyl-4-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine

• ChemBase ID: 820860
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c12c(nc(nc1N1CCN(CC1)CC)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CCN1CCN(CC1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H26N6/c1-3-25-11-13-26(14-12-25)20-17-15-21-24(2)19(17)22-18(23-20)10-9-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3
• InChIKey: CDKOFRFDYSZPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC Traditional name: 1-ethyl-4-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine
• Synonyms: 4-(4-ethyl-1-piperazinyl)-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3025635
• LogD (pH = 7.4): 3.0443764
• Log P: 3.5789092
• Molar Refractivity: 117.3941 cm^3
• Polarizability: 40.067673 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -2.49
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5