1-(2,2-dimethyloxan-4-yl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-ol

• ChemBase ID: 192952
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: n1(c2c(c(n1)O)c(cc(n2)C)C)C1CC(OCC1)(C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)n(nc2O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H21N3O2/c1-9-7-10(2)16-13-12(9)14(19)17-18(13)11-5-6-20-15(3,4)8-11/h7,11H,5-6,8H2,1-4H3,(H,17,19)
• InChIKey: KEDARAGILSGQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethyloxan-4-yl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-ol
• IUPAC Traditional name: 1-(2,2-dimethyloxan-4-yl)-4,6-dimethylpyrazolo[3,4-b]pyridin-3-ol

Database IDs

• PubChem SID: 164248862
• PubChem CID: 3152331

CALCULATED PROPERTIES

• Acid pKa: 7.559556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.160095
• LogD (pH = 7.4): 1.9410546
• Log P: 2.163795
• Molar Refractivity: 88.5444 cm^3
• Polarizability: 29.991133 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds