N-benzyl-1-ethyl-4-[(oxan-4-yl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

• ChemBase ID: 4563
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: O=C(NCc1ccccc1)c1cnc2n(CC)ncc2c1NC1CCOCC1
• Canonical SMILES: CCn1ncc2c1ncc(c2NC1CCOCC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)
• InChIKey: QZGJNFBMYYEFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-ethyl-4-[(oxan-4-yl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• IUPAC Traditional name: N-benzyl-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
• Synonyms: 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

Database IDs

• PubChem SID: 99443380; 160967995
• PubChem CID: 9821178

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.781194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6634032
• LogD (pH = 7.4): 1.8070751
• Log P: 1.809335
• Molar Refractivity: 121.0904 cm^3
• Polarizability: 41.262684 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.61
• LOG S: -3.9
• Solubility (Water): 4.73e-02 g/l

DETAILS

DrugBank - DB06909

Drug information: experimental