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

• ChemBase ID: 6383
• Molecular Formular: C11H14BrN5O
• Molecular Mass: 312.16576
• Monoisotopic Mass: 311.03817209
• SMILES: Brc1cnc2[nH]ncc2c1N1C[C@@H](OCC1)CN
• Canonical SMILES: NC[C@@H]1OCCN(C1)c1c(Br)cnc2c1cn[nH]2
• InChI: InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1
• InChIKey: BJUBFXSKTBULRW-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine
• IUPAC Traditional name: [(2S)-4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine
• Synonyms: 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE

Database IDs

• PubChem SID: 162103400
• PubChem CID: 44141939

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.98022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6138847
• LogD (pH = 7.4): -1.3470354
• Log P: -0.04632049
• Molar Refractivity: 72.6147 cm^3
• Polarizability: 27.767767 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.75
• LOG S: -2.73
• Solubility (Water): 5.76e-01 g/l

DETAILS

DrugBank - DB08781

Drug information: experimental