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

• ChemBase编号: 478471
• 分子式: C13H12N6S
• 平均质量: 284.33958
• 单一同位素质量: 284.08441541
• SMILES: c1(c2n(Cc3nc4n(c3)ccs4)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1cn2c(n1)scc2
• InChI: InChI=1S/C13H12N6S/c1-9-11(16-8-15-9)12-14-2-3-18(12)6-10-7-19-4-5-20-13(19)17-10/h2-5,7-8H,6H2,1H3,(H,15,16)
• InChIKey: JYKOWDBMLLKQMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.182064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13609369
• LogD (pH = 7.4): 0.6485395
• Log P: 0.6620733
• 摩尔折射率: 97.9797 cm^3
• 极化性: 29.000444 Å^3
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.29
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3