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

• ChemBase ID: 664481
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCSc1ccc(cc1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCSc1ccc(cc1)C
• InChI: InChI=1S/C19H23N5OS/c1-3-24-17-16(23-19(24)20)11-14(12-22-17)18(25)21-9-4-10-26-15-7-5-13(2)6-8-15/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,20,23)(H,21,25)
• InChIKey: GSKIIHXFXSOVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-{3-[(4-methylphenyl)thio]propyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.783297
• LogD (pH = 7.4): 2.81849
• Log P: 2.8189592
• Molar Refractivity: 107.362 cm^3
• Polarizability: 40.58723 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -4.79
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7