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

• ChemBase编号: 843883
• 分子式: C13H15N5OS2
• 平均质量: 321.4211
• 单一同位素质量: 321.07180213
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C13H15N5OS2/c1-9-11(16-8-15-9)7-20-4-2-14-12(19)10-6-18-3-5-21-13(18)17-10/h3,5-6,8H,2,4,7H2,1H3,(H,14,19)(H,15,16)
• InChIKey: GPYFGTONDOWROA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33533227
• LogD (pH = 7.4): 0.3940842
• Log P: 0.4434755
• 摩尔折射率: 96.481 cm^3
• 极化性: 31.641579 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.29
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6