1-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}phenyl)ethan-1-one

• ChemBase ID: 511405
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: n1c2c(c(nc1N)c1ccc(C(=O)C)cc1)cn[nH]2
• Canonical SMILES: Nc1nc(c2ccc(cc2)C(=O)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C13H11N5O/c1-7(19)8-2-4-9(5-3-8)11-10-6-15-18-12(10)17-13(14)16-11/h2-6H,1H3,(H3,14,15,16,17,18)
• InChIKey: SXAJUARZNSHXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}phenyl)ethanone
• Synonyms: 1-[4-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.288522
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.180729
• LogD (pH = 7.4): 1.1753993
• Log P: 1.1808426
• Molar Refractivity: 72.5034 cm^3
• Polarizability: 28.018208 Å^3
• Polar Surface Area: 97.55 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: 0.65
• LOG S: -1.6
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 2