3,4-dimethoxy-N'-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}benzohydrazide

• ChemBase ID: 190601
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: c12c(n(nc1)C)ncnc2NNC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NNc1ncnc2c1cnn2C
• InChI: InChI=1S/C15H16N6O3/c1-21-14-10(7-18-21)13(16-8-17-14)19-20-15(22)9-4-5-11(23-2)12(6-9)24-3/h4-8H,1-3H3,(H,20,22)(H,16,17,19)
• InChIKey: NBQGUTOUPWCGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N'-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}benzohydrazide
• IUPAC Traditional name: 3,4-dimethoxy-N'-{1-methylpyrazolo[3,4-d]pyrimidin-4-yl}benzohydrazide

Database IDs

• PubChem SID: 164246511
• PubChem CID: 905132

CALCULATED PROPERTIES

• Acid pKa: 13.489077
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8915122
• LogD (pH = 7.4): 1.0925996
• Log P: 1.0958939
• Molar Refractivity: 99.9049 cm^3
• Polarizability: 32.612633 Å^3
• Polar Surface Area: 103.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds