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

• ChemBase编号: 482729
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c(c(nnc1SCC(=O)NCc1nc2c([nH]1)ccc(c2)C)C)O
• Canonical SMILES: O=C(NCc1[nH]c2c(n1)cc(cc2)C)CSc1nnc(c(n1)O)C
• InChI: InChI=1S/C15H16N6O2S/c1-8-3-4-10-11(5-8)18-12(17-10)6-16-13(22)7-24-15-19-14(23)9(2)20-21-15/h3-5H,6-7H2,1-2H3,(H,16,22)(H,17,18)(H,19,21,23)
• InChIKey: JKCKMUAMZBHSGV-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-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.448793
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.70535564
• LogD (pH = 7.4): 0.97491306
• Log P: 0.979933
• 摩尔折射率: 93.0188 cm^3
• 极化性: 35.535637 Å^3
• 极化表面积: 116.68 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: 3
• Log P: 0.69
• LOG S: -2.3
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5