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

• ChemBase编号: 726821
• 分子式: C16H13FN6OS2
• 平均质量: 388.4424232
• 单一同位素质量: 388.05762929
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C16H13FN6OS2/c17-10-4-2-1-3-9(10)11-7-23-12(8-25-16(23)20-11)14(24)19-6-5-13-21-22-15(18)26-13/h1-4,7-8H,5-6H2,(H2,18,22)(H,19,24)
• InChIKey: LZUXQIMOOAOYPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6270996
• LogD (pH = 7.4): 1.6283522
• Log P: 1.6283683
• 摩尔折射率: 110.4895 cm^3
• 极化性: 36.866184 Å^3
• 极化表面积: 98.2 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: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.75
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 5