2-amino-3-ethyl-N-[2-(quinolin-8-yloxy)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 816361
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1(c(nc2c1ncc(C(=O)NCCOc1c3ncccc3ccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C20H20N6O2/c1-2-26-18-15(25-20(26)21)11-14(12-24-18)19(27)23-9-10-28-16-7-3-5-13-6-4-8-22-17(13)16/h3-8,11-12H,2,9-10H2,1H3,(H2,21,25)(H,23,27)
• InChIKey: QCFPTVVKHWMTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-[2-(quinolin-8-yloxy)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-[2-(quinolin-8-yloxy)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-[2-(quinolin-8-yloxy)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.341871
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6845015
• LogD (pH = 7.4): 1.720641
• Log P: 1.7211223
• Molar Refractivity: 105.0318 cm^3
• Polarizability: 41.232292 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -4.75
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 6