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

• ChemBase ID: 113733
• Molecular Formular: C9H13N5
• Molecular Mass: 191.23302
• Monoisotopic Mass: 191.11709544
• SMILES: c12c(n(nc2)C)ncnc1NC(C)C
• Canonical SMILES: CC(Nc1ncnc2c1cnn2C)C
• InChI: InChI=1S/C9H13N5/c1-6(2)13-8-7-4-12-14(3)9(7)11-5-10-8/h4-6H,1-3H3,(H,10,11,13)
• InChIKey: QCNKANMXWVTKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935251
• PubChem SID: 162098560
• PubChem CID: 221090

CALCULATED PROPERTIES

• Acid pKa: 18.804232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31964797
• LogD (pH = 7.4): 0.65001047
• Log P: 0.7045541
• Molar Refractivity: 67.5807 cm^3
• Polarizability: 20.615374 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.20053

Product Information

• Purity: 95+%