2-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-benzylpiperazin-2-yl)ethan-1-ol

• ChemBase ID: 666480
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C18H23N7O/c19-18-21-16-15(10-20-23-16)17(22-18)25-8-7-24(14(12-25)6-9-26)11-13-4-2-1-3-5-13/h1-5,10,14,26H,6-9,11-12H2,(H3,19,20,21,22,23)
• InChIKey: YIAQKYCIBAZLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-benzylpiperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-benzylpiperazin-2-yl)ethanol
• Synonyms: 2-[4-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-benzyl-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.13232
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.3500099
• LogD (pH = 7.4): 0.48431125
• Log P: 0.84276694
• Molar Refractivity: 103.5691 cm^3
• Polarizability: 38.36457 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.52
• LOG S: -1.21
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5