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

• ChemBase ID: 732694
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCc1ccc(Cl)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN5O/c1-2-24-16-15(23-18(24)20)10-13(11-22-16)17(25)21-9-3-4-12-5-7-14(19)8-6-12/h5-8,10-11H,2-4,9H2,1H3,(H2,20,23)(H,21,25)
• InChIKey: CSVWIKSZPMWWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.74
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.42

JChem

• Molar Refractivity: 99.3317 cm^3
• Polarizability: 37.648846 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.373775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9455035
• LogD (pH = 7.4): 2.9806964
• Log P: 2.9811656