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

• ChemBase编号: 575347
• 分子式: C13H15N5OS2
• 平均质量: 321.4211
• 单一同位素质量: 321.07180213
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCc1snnc1C(C)C
• InChI: InChI=1S/C13H15N5OS2/c1-7(2)10-9(21-17-16-10)6-14-12(19)11-8(3)15-13-18(11)4-5-20-13/h4-5,7H,6H2,1-3H3,(H,14,19)
• InChIKey: DGHRQBFGZOXWTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.469909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7386185
• LogD (pH = 7.4): 1.73947
• Log P: 1.7394809
• 摩尔折射率: 94.4441 cm^3
• 极化性: 30.511887 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: 1.94
• LOG S: -3.2
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4