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

• ChemBase ID: 222240
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: c12c(ncnc1[nH]nc2)N(CCO)C
• Canonical SMILES: OCCN(c1ncnc2c1cn[nH]2)C
• InChI: InChI=1S/C8H11N5O/c1-13(2-3-14)8-6-4-11-12-7(6)9-5-10-8/h4-5,14H,2-3H2,1H3,(H,9,10,11,12)
• InChIKey: MRRQSPRCJKZSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278150
• PubChem CID: 39377837

CALCULATED PROPERTIES

• Acid pKa: 9.3210335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2683992
• LogD (pH = 7.4): -0.5488728
• Log P: -0.24734125
• Molar Refractivity: 53.7244 cm^3
• Polarizability: 19.5016 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds