N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 707106
• 分子式: C11H11N5OS2
• 平均质量: 293.36794
• 单一同位素质量: 293.040502
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C11H11N5OS2/c1-2-8-14-15-9(19-8)5-12-10(17)7-6-16-3-4-18-11(16)13-7/h3-4,6H,2,5H2,1H3,(H,12,17)
• InChIKey: ZJCIZTRBMRPLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.898958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64966947
• LogD (pH = 7.4): 0.6497031
• Log P: 0.6497037
• 摩尔折射率: 85.4539 cm^3
• 极化性: 26.93115 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.08
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4