N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 440191
• 分子式: C19H16N6OS2
• 平均质量: 408.49994
• 单一同位素质量: 408.08270116
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCCc1nc2n(nc(s2)C)c1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C19H16N6OS2/c1-12-23-25-9-14(21-19(25)28-12)7-8-20-17(26)16-11-27-18-22-15(10-24(16)18)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,20,26)
• InChIKey: YDJSHJHOTWLRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.010793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7911384
• LogD (pH = 7.4): 2.7960548
• Log P: 2.7961178
• 摩尔折射率: 140.9108 cm^3
• 极化性: 41.59136 Å^3
• 极化表面积: 76.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.87
• 极化表面积: 76.59 Å^2