2-(2-methyl-1,3-thiazol-4-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 484790
• 分子式: C12H16N4OS2
• 平均质量: 296.41164
• 单一同位素质量: 296.07655315
• SMILES: c1(n(c(cn1)CNC(=O)Cc1nc(sc1)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C12H16N4OS2/c1-8-15-9(7-19-8)4-11(17)13-5-10-6-14-12(18-3)16(10)2/h6-7H,4-5H2,1-3H3,(H,13,17)
• InChIKey: MVSHCQZDJNZLQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}acetamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.707061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1614592
• LogD (pH = 7.4): 1.2562044
• Log P: 1.2575828
• 摩尔折射率: 77.9354 cm^3
• 极化性: 29.715092 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.76
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5