5-ethyl-2-[1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-imidazol-2-yl]pyridine

• ChemBase编号: 761441
• 分子式: C16H16N6S
• 平均质量: 324.40344
• 单一同位素质量: 324.11571554
• SMILES: c1(nc2n(c1)ncs2)C(n1c(ncc1)c1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)c1nccn1C(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C16H16N6S/c1-3-12-4-5-13(18-8-12)15-17-6-7-21(15)11(2)14-9-22-16(20-14)23-10-19-22/h4-11H,3H2,1-2H3
• InChIKey: JNYCQSDDVMPECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-imidazol-2-yl]pyridine
• IUPAC传统名: 5-ethyl-2-[1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)imidazol-2-yl]pyridine
• 别名: 6-{1-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}imidazo[2,1-b][1,3,4]thiadiazole

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.411135
• LogD (pH = 7.4): 3.41352
• Log P: 3.4135506
• 摩尔折射率: 120.2598 cm^3
• 极化性: 34.094048 Å^3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.01
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4