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

• ChemBase ID: 831241
• Molecular Formular: C13H12N6O
• Molecular Mass: 268.27398
• Monoisotopic Mass: 268.10725903
• SMILES: n1c2c(c(nc1N)c1cc(NC(=O)C)ccc1)cn[nH]2
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C13H12N6O/c1-7(20)16-9-4-2-3-8(5-9)11-10-6-15-19-12(10)18-13(14)17-11/h2-6H,1H3,(H,16,20)(H3,14,15,17,18,19)
• InChIKey: RCDPOXUGXWGOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.287996
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.86078787
• LogD (pH = 7.4): 0.85545534
• Log P: 0.8609055
• Molar Refractivity: 76.9636 cm^3
• Polarizability: 29.15694 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.33
• LOG S: -2.29
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 2