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

• ChemBase ID: 404617
• Molecular Formular: C15H22N8OS
• Molecular Mass: 362.45318
• Monoisotopic Mass: 362.16372836
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C15H22N8OS/c1-11(2)21(3)9-13-18-19-20-23(13)10-14(24)16-5-4-12-8-22-6-7-25-15(22)17-12/h6-8,11H,4-5,9-10H2,1-3H3,(H,16,24)
• InChIKey: XJGMBKOFMHRHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.845801
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1759456
• LogD (pH = 7.4): -0.1552665
• Log P: -0.101662666
• Molar Refractivity: 119.6194 cm^3
• Polarizability: 36.0201 Å^3
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.11
• LOG S: -2.29
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 7