5-(2-aminopropyl)-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 276471
• Molecular Formular: C9H13N5O
• Molecular Mass: 207.23242
• Monoisotopic Mass: 207.11201006
• SMILES: c12c(ncn(c1=O)CC(N)C)n(nc2)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)cnn2C)N
• InChI: InChI=1S/C9H13N5O/c1-6(10)4-14-5-11-8-7(9(14)15)3-12-13(8)2/h3,5-6H,4,10H2,1-2H3
• InChIKey: QOYIJNPYQZNXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminopropyl)-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(2-aminopropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 5-(2-aminopropyl)-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD09028370
• PubChem SID: 164332381
• PubChem CID: 16767323

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8672276
• LogD (pH = 7.4): -2.7177734
• Log P: -0.91483986
• Molar Refractivity: 68.3214 cm^3
• Polarizability: 20.659962 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): -1.088

Product Information

• Purity: 95%