2-ethyl-5-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-4-methyl-1H-imidazole

• ChemBase ID: 849022
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: c1(c2n(Cc3nc4n(c3)CCS4)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1Cc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C15H18N6S/c1-3-12-17-10(2)13(19-12)14-16-4-5-20(14)8-11-9-21-6-7-22-15(21)18-11/h4-5,9H,3,6-8H2,1-2H3,(H,17,19)
• InChIKey: AERIYBFRXFCWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-4-methyl-1H-imidazole
• IUPAC Traditional name: 2-ethyl-4-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazol-2-yl)-5-methyl-3H-imidazole
• Synonyms: 1-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.533395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86445594
• LogD (pH = 7.4): 1.6267841
• Log P: 1.6521318
• Molar Refractivity: 97.9108 cm^3
• Polarizability: 33.699093 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.7
• LOG S: -2.09
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4