2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 665536
• 分子式: C13H18N6O2S
• 平均质量: 322.38602
• 单一同位素质量: 322.12119485
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C13H18N6O2S/c1-3-10-17-13(19-18-10)22-7-12(21)14-5-4-9-6-11(20)16-8(2)15-9/h6H,3-5,7H2,1-2H3,(H,14,21)(H,15,16,20)(H,17,18,19)
• InChIKey: HFODCKSWNKVYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246302
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7759546
• LogD (pH = 7.4): 1.7206273
• Log P: 1.7767344
• 摩尔折射率: 85.727 cm^3
• 极化性: 31.761889 Å^3
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.4
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7