1-phenyl-6-(3,4,5-trimethoxyphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 194238
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: c12nc([nH]c(=O)c1cnn2c1ccccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C20H18N4O4/c1-26-15-9-12(10-16(27-2)17(15)28-3)18-22-19-14(20(25)23-18)11-21-24(19)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,22,23,25)
• InChIKey: CCVFNBZKUHNLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-6-(3,4,5-trimethoxyphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-phenyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• PubChem SID: 164250148
• PubChem CID: 3303069

CALCULATED PROPERTIES

• Acid pKa: 9.14069
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3296225
• LogD (pH = 7.4): 2.3227901
• Log P: 2.3297107
• Molar Refractivity: 105.065 cm^3
• Polarizability: 39.218678 Å^3
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds