N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 623355
• 分子式: C20H17N5O2S2
• 平均质量: 423.51128
• 单一同位素质量: 423.08236681
• SMILES: n12c(nc(c2)c2c(OC)cccc2)scc1C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C20H17N5O2S2/c1-27-17-5-3-2-4-14(17)15-11-25-16(12-29-20(25)23-15)18(26)21-7-6-13-10-24-8-9-28-19(24)22-13/h2-5,8-12H,6-7H2,1H3,(H,21,26)
• InChIKey: QIMSYXOVDGZAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.983159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5051854
• LogD (pH = 7.4): 2.5256684
• Log P: 2.5259354
• 摩尔折射率: 134.8366 cm^3
• 极化性: 43.22791 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.7
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5