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

• ChemBase编号: 732977
• 分子式: C14H14N6OS2
• 平均质量: 346.43056
• 单一同位素质量: 346.0670511
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1n2c(nc1C)scc2
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C14H14N6OS2/c1-8-11(19-5-6-22-13(19)16-8)12(21)15-4-3-10-7-20-14(17-10)23-9(2)18-20/h5-7H,3-4H2,1-2H3,(H,15,21)
• InChIKey: HPCHMWPCIMFKKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8901973
• LogD (pH = 7.4): 0.894359
• Log P: 0.8944122
• 摩尔折射率: 120.7381 cm^3
• 极化性: 32.53147 Å^3
• 极化表面积: 76.59 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: 2.09
• LOG S: -3.51
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 4