2-amino-N-[(2-chlorophenyl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 703988
• Molecular Formular: C16H16ClN5O
• Molecular Mass: 329.78414
• Monoisotopic Mass: 329.10433784
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(Cl)cccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C16H16ClN5O/c1-2-22-14-13(21-16(22)18)7-11(9-19-14)15(23)20-8-10-5-3-4-6-12(10)17/h3-7,9H,2,8H2,1H3,(H2,18,21)(H,20,23)
• InChIKey: FPMVCMMXAQRDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(2-chlorophenyl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-N-[(2-chlorophenyl)methyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-N-(2-chlorobenzyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.2479358
• Molar Refractivity: 89.9757 cm^3
• Polarizability: 33.976177 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.278308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.212281
• LogD (pH = 7.4): 2.2474668

供应商提供(Chembridge)

• Log P: 1.89
• LOG S: -3.7
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2