1-benzyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine

• ChemBase ID: 263291
• Molecular Formular: C14H14N4
• Molecular Mass: 238.28776
• Monoisotopic Mass: 238.12184647
• SMILES: n1(c2c(c(n1)C)cc(cn2)N)Cc1ccccc1
• Canonical SMILES: Nc1cnc2c(c1)c(C)nn2Cc1ccccc1
• InChI: InChI=1S/C14H14N4/c1-10-13-7-12(15)8-16-14(13)18(17-10)9-11-5-3-2-4-6-11/h2-8H,9,15H2,1H3
• InChIKey: FTWIGHVVRPSPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine
• IUPAC Traditional name: 1-benzyl-3-methylpyrazolo[3,4-b]pyridin-5-amine
• Synonyms: 1-benzyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine

Database IDs

• MDL Number: MFCD13196032
• PubChem SID: 164319201
• PubChem CID: 45792291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.596575
• LogD (pH = 7.4): 1.5966892
• Log P: 1.5966907
• Molar Refractivity: 82.9893 cm^3
• Polarizability: 27.34612 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.442

Product Information

• Purity: 95%