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

• ChemBase ID: 113734
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: c12c(n(nc1)C)ncnc2NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1cnn2C
• InChI: InChI=1S/C9H11N5/c1-3-4-10-8-7-5-13-14(2)9(7)12-6-11-8/h3,5-6H,1,4H2,2H3,(H,10,11,12)
• InChIKey: VTBQZNUIQOPPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(prop-2-en-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-N-(prop-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: {N}-allyl-1-methyl-1{H}-pyrazolo[3,4-{d}]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD01935248
• PubChem SID: 162098839
• PubChem CID: 409421

CALCULATED PROPERTIES

• Acid pKa: 17.981668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35524398
• LogD (pH = 7.4): 0.6088157
• Log P: 0.6624209
• Molar Refractivity: 67.576 cm^3
• Polarizability: 20.372528 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.05953

Product Information

• Purity: 95+%