N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase ID: 521815
• Molecular Formular: C13H13N5OS2
• Molecular Mass: 319.40522
• Monoisotopic Mass: 319.05615206
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H13N5OS2/c1-8-10(18-3-5-21-13(18)15-8)11(19)14-6-9-7-17-2-4-20-12(17)16-9/h3,5,7H,2,4,6H2,1H3,(H,14,19)
• InChIKey: DCSIOBZIVPPXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.587502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6684566
• LogD (pH = 7.4): 0.7107785
• Log P: 0.7113462
• Molar Refractivity: 94.3648 cm^3
• Polarizability: 30.852419 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.2
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 3