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

• ChemBase ID: 328753
• Molecular Formular: C13H19N5O3S
• Molecular Mass: 325.38666
• Monoisotopic Mass: 325.12086049
• SMILES: n1(c(nc2c1ncc(C(=O)NCCS(=O)(=O)CC)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCS(=O)(=O)CC
• InChI: InChI=1S/C13H19N5O3S/c1-3-18-11-10(17-13(18)14)7-9(8-16-11)12(19)15-5-6-22(20,21)4-2/h7-8H,3-6H2,1-2H3,(H2,14,17)(H,15,19)
• InChIKey: WJKACKMNVDUQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356499
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9275532
• LogD (pH = 7.4): -0.89236146
• Log P: -0.89189225
• Molar Refractivity: 83.2913 cm^3
• Polarizability: 32.278187 Å^3
• Polar Surface Area: 119.97 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: -1.13
• LOG S: -2.15
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 6