4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 749865
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(c2c(nc(n1)C)n(nc2)C)N1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C16H24N6O/c1-10(2)9-21-6-7-22(11(3)16(21)23)15-13-8-17-20(5)14(13)18-12(4)19-15/h8,10-11H,6-7,9H2,1-5H3
• InChIKey: RRHFUDWSDXYWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: 4-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• Synonyms: 4-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-isobutyl-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.690527
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9535825
• LogD (pH = 7.4): 1.953729
• Log P: 1.953731
• Molar Refractivity: 101.2418 cm^3
• Polarizability: 33.916286 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.09
• LOG S: -2.74
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3