N-[(2-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 222156
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c12c(ncnc1NCc1c(OC)cccc1)[nH]nc2
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1cn[nH]2
• InChI: InChI=1S/C13H13N5O/c1-19-11-5-3-2-4-9(11)6-14-12-10-7-17-18-13(10)16-8-15-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18)
• InChIKey: ORTHJHDJRKCFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• PubChem SID: 164278066
• PubChem CID: 17523700

CALCULATED PROPERTIES

• Acid pKa: 9.372303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2859122
• LogD (pH = 7.4): 1.0396696
• Log P: 1.3742969
• Molar Refractivity: 74.2731 cm^3
• Polarizability: 27.279472 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds