2-(2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 385623
• 分子式: C13H12N4O3S2
• 平均质量: 336.38938
• 单一同位素质量: 336.03508226
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1nc(c(s1)C(=O)O)C
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H12N4O3S2/c1-7-10(12(19)20)22-9(15-7)2-3-14-11(18)8-6-17-4-5-21-13(17)16-8/h4-6H,2-3H2,1H3,(H,14,18)(H,19,20)
• InChIKey: FCFBVYNCLMDNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-(2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-{2-[(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)amino]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.053545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5572016
• LogD (pH = 7.4): -2.601312
• Log P: 0.7291845
• 摩尔折射率: 92.5947 cm^3
• 极化性: 30.216986 Å^3
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.92
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 5