2-amino-3-ethyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 393028
• Molecular Formular: C16H17N7OS
• Molecular Mass: 355.41748
• Monoisotopic Mass: 355.1215292
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1nc3n(c1)ccs3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H17N7OS/c1-2-23-13-12(21-15(23)17)7-10(8-19-13)14(24)18-4-3-11-9-22-5-6-25-16(22)20-11/h5-9H,2-4H2,1H3,(H2,17,21)(H,18,24)
• InChIKey: IJYJCTNCFPWHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7274482
• LogD (pH = 7.4): 0.78166336
• Log P: 0.7823807
• Molar Refractivity: 106.8025 cm^3
• Polarizability: 35.630314 Å^3
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -4.51
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 5