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

• ChemBase ID: 503140
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c12c(c(nc(n2)C)NC2C(=O)NCCC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NC2CCCNC2=O)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C13H18N6O/c1-7-10-11(17-9-5-4-6-14-13(9)20)15-8(2)16-12(10)19(3)18-7/h9H,4-6H2,1-3H3,(H,14,20)(H,15,16,17)
• InChIKey: RCXXYVZMKTVEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806599
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24773549
• LogD (pH = 7.4): 0.2479983
• Log P: 0.24800181
• Molar Refractivity: 87.719 cm^3
• Polarizability: 28.32966 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.02
• LOG S: -1.64
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 2