N-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 246715
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: c12c(ncnc1NC)[nH]nc2
• Canonical SMILES: CNc1ncnc2c1cn[nH]2
• InChI: InChI=1S/C6H7N5/c1-7-5-4-2-10-11-6(4)9-3-8-5/h2-3H,1H3,(H2,7,8,9,10,11)
• InChIKey: HXXBSUPHBFYSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD17010189
• PubChem SID: 164302625
• PubChem CID: 221158

CALCULATED PROPERTIES

• Acid pKa: 6.2073574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3365911
• LogD (pH = 7.4): -0.63683265
• Log P: -0.19250496
• Molar Refractivity: 43.1973 cm^3
• Polarizability: 15.182153 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.822

Product Information

• Purity: 95%