1-ethyl-4-{[methyl({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}pyrrolidin-2-one

• ChemBase ID: 705447
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c12c(c(nc(n2)C)N(CC2CN(C(=O)C2)CC)C)c(nn1C)C
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H24N6O/c1-6-22-9-12(7-13(22)23)8-20(4)15-14-10(2)19-21(5)16(14)18-11(3)17-15/h12H,6-9H2,1-5H3
• InChIKey: JPJRGOSKZFXHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[methyl({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-{[methyl({trimethylpyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}pyrrolidin-2-one
• Synonyms: 1-ethyl-4-{[methyl(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8169051
• LogD (pH = 7.4): 0.9308527
• Log P: 0.93251836
• Molar Refractivity: 101.8074 cm^3
• Polarizability: 33.837715 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.02
• LOG S: -2.83
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4