2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide

• ChemBase ID: 501452
• Molecular Formular: C17H24N8OS
• Molecular Mass: 388.49046
• Monoisotopic Mass: 388.17937843
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H24N8OS/c26-16(18-6-5-14-11-24-9-10-27-17(24)19-14)13-25-15(20-21-22-25)12-23-7-3-1-2-4-8-23/h9-11H,1-8,12-13H2,(H,18,26)
• InChIKey: ILMWUTAVMUXCTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.879766
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.81284267
• LogD (pH = 7.4): 0.34259996
• Log P: 0.41988915
• Molar Refractivity: 127.195 cm^3
• Polarizability: 38.96612 Å^3
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.03
• LOG S: -2.87
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 7