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

• ChemBase ID: 113732
• Molecular Formular: C9H13N5
• Molecular Mass: 191.23302
• Monoisotopic Mass: 191.11709544
• SMILES: c12c(n(nc1)C)ncnc2NCCC
• Canonical SMILES: CCCNc1ncnc2c1cnn2C
• InChI: InChI=1S/C9H13N5/c1-3-4-10-8-7-5-13-14(2)9(7)12-6-11-8/h5-6H,3-4H2,1-2H3,(H,10,11,12)
• InChIKey: JPVMCSXKFPMWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05938845
• PubChem SID: 162100192
• PubChem CID: 221087

CALCULATED PROPERTIES

• Acid pKa: 19.325407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22845082
• LogD (pH = 7.4): 0.75378245
• Log P: 0.81050146
• Molar Refractivity: 67.6859 cm^3
• Polarizability: 20.615402 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.35253

Product Information

• Purity: 95+%