3-{6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}-N-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]propanamide

• ChemBase ID: 226974
• Molecular Formular: C19H26BrN5O
• Molecular Mass: 420.34664
• Monoisotopic Mass: 419.13207248
• SMILES: [nH]1c2c(nc1CCC(=O)NC[C@H]1C3N(CCC1)CCCC3)cc(cn2)Br
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ncc(c2)Br)NC[C@@H]1CCCN2C1CCCC2
• InChI: InChI=1S/C19H26BrN5O/c20-14-10-15-19(22-12-14)24-17(23-15)6-7-18(26)21-11-13-4-3-9-25-8-2-1-5-16(13)25/h10,12-13,16H,1-9,11H2,(H,21,26)(H,22,23,24)/t13-,16?/m0/s1
• InChIKey: HDCXFIQASNQSDD-KNVGNIICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}-N-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]propanamide
• IUPAC Traditional name: 3-{6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}-N-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]propanamide

Database IDs

• PubChem SID: 164282884
• PubChem CID: 71754117

CALCULATED PROPERTIES

• Acid pKa: 11.266127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3917072
• LogD (pH = 7.4): -0.07189508
• Log P: 1.8501854
• Molar Refractivity: 104.4224 cm^3
• Polarizability: 41.052856 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds