N-(2-hydroxyethyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase ID: 666730
• Molecular Formular: C14H17N5O2S
• Molecular Mass: 319.38208
• Monoisotopic Mass: 319.11029581
• SMILES: c12nc(CC(=O)N(Cc3n(ccn3)C)CCO)cn1ccs2
• Canonical SMILES: OCCN(C(=O)Cc1cn2c(n1)scc2)Cc1nccn1C
• InChI: InChI=1S/C14H17N5O2S/c1-17-3-2-15-12(17)10-18(4-6-20)13(21)8-11-9-19-5-7-22-14(19)16-11/h2-3,5,7,9,20H,4,6,8,10H2,1H3
• InChIKey: DDZGXRJZSIEHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[(1-methylimidazol-2-yl)methyl]acetamide
• Synonyms: N-(2-hydroxyethyl)-2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89219
• LogD (pH = 7.4): -0.34783915
• Log P: -0.32999754
• Molar Refractivity: 94.147 cm^3
• Polarizability: 31.258886 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -1.88
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 6