4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-cyclohexylpiperazin-2-one

• ChemBase ID: 387653
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: Nc1nc2[nH]ncc2c(n1)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C15H21N7O/c16-15-18-13-11(8-17-20-13)14(19-15)21-6-7-22(12(23)9-21)10-4-2-1-3-5-10/h8,10H,1-7,9H2,(H3,16,17,18,19,20)
• InChIKey: NWWVYFIXPJQTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-cyclohexylpiperazin-2-one
• IUPAC Traditional name: 4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-cyclohexylpiperazin-2-one
• Synonyms: 4-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-cyclohexyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.553017
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.19573623
• LogD (pH = 7.4): 0.49756318
• Log P: 1.0387592
• Molar Refractivity: 88.8239 cm^3
• Polarizability: 32.660473 Å^3
• Polar Surface Area: 104.03 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: 1.89
• LOG S: -3.11
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 2