N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 521815
• 分子式: C13H13N5OS2
• 平均质量: 319.40522
• 单一同位素质量: 319.05615206
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H13N5OS2/c1-8-10(18-3-5-21-13(18)15-8)11(19)14-6-9-7-17-2-4-20-12(17)16-9/h3,5,7H,2,4,6H2,1H3,(H,14,19)
• InChIKey: DCSIOBZIVPPXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.587502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6684566
• LogD (pH = 7.4): 0.7107785
• Log P: 0.7113462
• 摩尔折射率: 94.3648 cm^3
• 极化性: 30.852419 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.2
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3