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

• ChemBase ID: 862062
• Molecular Formular: C15H24N6O
• Molecular Mass: 304.39066
• Monoisotopic Mass: 304.20115942
• SMILES: c12c(nc(nc1N1CCN(CC1)CCOC)CC)n(nc2)C
• Canonical SMILES: COCCN1CCN(CC1)c1nc(CC)nc2c1cnn2C
• InChI: InChI=1S/C15H24N6O/c1-4-13-17-14-12(11-16-19(14)2)15(18-13)21-7-5-20(6-8-21)9-10-22-3/h11H,4-10H2,1-3H3
• InChIKey: ZRGBYHXUKDKFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.42069966
• LogD (pH = 7.4): 1.2065933
• Log P: 1.5326725
• Molar Refractivity: 98.993 cm^3
• Polarizability: 33.07917 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.41
• LOG S: -1.37
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5