[(2S)-4-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine

• ChemBase ID: 6376
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1ccccc1c1cnc2[nH]ncc2c1N1C[C@@H](OCC1)CN
• Canonical SMILES: NC[C@@H]1OCCN(C1)c1c(cnc2c1cn[nH]2)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1
• InChIKey: YBRZCAKSBYWZTC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-4-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine
• IUPAC Traditional name: [(2S)-4-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine
• Synonyms: 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

Database IDs

• PubChem SID: 162103449
• PubChem CID: 44129608

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3501425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1138527
• LogD (pH = 7.4): -0.6209283
• Log P: 0.8402955
• Molar Refractivity: 90.1281 cm^3
• Polarizability: 35.882793 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.37
• LOG S: -2.73
• Solubility (Water): 5.81e-01 g/l

DETAILS

DrugBank - DB08774

Drug information: experimental