1,3-dimethyl-N-(3-methylbutyl)-1H-pyrazolo[3,4-b]pyridin-5-amine

• ChemBase ID: 268227
• Molecular Formular: C13H20N4
• Molecular Mass: 232.3247
• Monoisotopic Mass: 232.16879666
• SMILES: c12c(c(nn1C)C)cc(cn2)NCCC(C)C
• Canonical SMILES: CC(CCNc1cnc2c(c1)c(C)nn2C)C
• InChI: InChI=1S/C13H20N4/c1-9(2)5-6-14-11-7-12-10(3)16-17(4)13(12)15-8-11/h7-9,14H,5-6H2,1-4H3
• InChIKey: UXXRNVDFSNVFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-(3-methylbutyl)-1H-pyrazolo[3,4-b]pyridin-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-(3-methylbutyl)pyrazolo[3,4-b]pyridin-5-amine
• Synonyms: 1,3-dimethyl-N-(3-methylbutyl)-1H-pyrazolo[3,4-b]pyridin-5-amine

Database IDs

• MDL Number: MFCD12039891
• PubChem SID: 164324137
• PubChem CID: 43725606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7847004
• LogD (pH = 7.4): 1.7848381
• Log P: 1.7848397
• Molar Refractivity: 82.2923 cm^3
• Polarizability: 26.952318 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.278

Product Information

• Purity: 95%