2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 429339
• 分子式: C11H13N5O2S2
• 平均质量: 311.38322
• 单一同位素质量: 311.05106668
• SMILES: n1c(c(nnc1SCC(=O)NCc1nc(sc1)C)C)O
• Canonical SMILES: O=C(NCc1csc(n1)C)CSc1nnc(c(n1)O)C
• InChI: InChI=1S/C11H13N5O2S2/c1-6-10(18)14-11(16-15-6)20-5-9(17)12-3-8-4-19-7(2)13-8/h4H,3,5H2,1-2H3,(H,12,17)(H,14,16,18)
• InChIKey: QHJWEJXISZSOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.765545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.030591745
• LogD (pH = 7.4): -0.029614551
• Log P: -0.029583571
• 摩尔折射率: 78.867 cm^3
• 极化性: 29.123274 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.22
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5