6-(2,5-dimethylphenyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 540690
• 分子式: C20H17N5OS2
• 平均质量: 407.51188
• 单一同位素质量: 407.08745219
• SMILES: n12c(nc(c2)c2c(ccc(c2)C)C)scc1C(=O)NCc1nc2n(c1)ccs2
• Canonical SMILES: Cc1ccc(c(c1)c1cn2c(n1)scc2C(=O)NCc1cn2c(n1)scc2)C
• InChI: InChI=1S/C20H17N5OS2/c1-12-3-4-13(2)15(7-12)16-10-25-17(11-28-20(25)23-16)18(26)21-8-14-9-24-5-6-27-19(24)22-14/h3-7,9-11H,8H2,1-2H3,(H,21,26)
• InChIKey: NCSYEBJYGLTKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.814399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4618592
• LogD (pH = 7.4): 3.4732893
• Log P: 3.4734366
• 摩尔折射率: 133.7564 cm^3
• 极化性: 42.374565 Å^3
• 极化表面积: 63.7 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: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -7.15
• 极化表面积: 63.7 Å^2
• 可自由旋转的化学键: 4