1-tert-butyl-6-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 238645
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: c12c(c(=O)[nH]c(n2)C)cnn1C(C)(C)C
• Canonical SMILES: Cc1[nH]c(=O)c2c(n1)n(nc2)C(C)(C)C
• InChI: InChI=1S/C10H14N4O/c1-6-12-8-7(9(15)13-6)5-11-14(8)10(2,3)4/h5H,1-4H3,(H,12,13,15)
• InChIKey: DEKNRIWRNXEUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-6-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-tert-butyl-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-tert-butyl-6-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11207441
• PubChem SID: 164294555
• PubChem CID: 43154821

CALCULATED PROPERTIES

• Acid pKa: 9.294577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34448794
• LogD (pH = 7.4): 0.33968168
• Log P: 0.3445512
• Molar Refractivity: 69.3522 cm^3
• Polarizability: 20.960524 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.532

Product Information

• Purity: 95%