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

• ChemBase ID: 405359
• Molecular Formular: C12H18N6O3S
• Molecular Mass: 326.37472
• Monoisotopic Mass: 326.11610947
• SMILES: n1(c(nc2c1ncc(C(=O)NCCS(=O)(=O)NC)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C12H18N6O3S/c1-3-18-10-9(17-12(18)13)6-8(7-16-10)11(19)15-4-5-22(20,21)14-2/h6-7,14H,3-5H2,1-2H3,(H2,13,17)(H,15,19)
• InChIKey: PQUHCUJMWZPCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-[2-(methylsulfamoyl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-[2-(methylsulfamoyl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-{2-[(methylamino)sulfonyl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.691378
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4471523
• LogD (pH = 7.4): -1.4119799
• Log P: -1.4114912
• Molar Refractivity: 81.6767 cm^3
• Polarizability: 31.609358 Å^3
• Polar Surface Area: 132.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.65
• LOG S: -2.17
• Polar Surface Area: 132.0 Å^2
• Rotatable Bonds: 5