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

• ChemBase编号: 849022
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-4-methyl-1H-imidazole
• IUPAC传统名: 2-ethyl-4-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazol-2-yl)-5-methyl-3H-imidazole
• 别名: 1-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.533395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86445594
• LogD (pH = 7.4): 1.6267841
• Log P: 1.6521318
• 摩尔折射率: 97.9108 cm^3
• 极化性: 33.699093 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.09
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4