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

• ChemBase编号: 616991
• 分子式: C13H16N4O2S2
• 平均质量: 324.42174
• 单一同位素质量: 324.07146777
• SMILES: n1c(c(nnc1SCC(=O)N(Cc1c(ccs1)C)C)C)O
• Canonical SMILES: CN(C(=O)CSc1nnc(c(n1)O)C)Cc1sccc1C
• InChI: InChI=1S/C13H16N4O2S2/c1-8-4-5-20-10(8)6-17(3)11(18)7-21-13-14-12(19)9(2)15-16-13/h4-5H,6-7H2,1-3H3,(H,14,16,19)
• InChIKey: KIBNZXJZUKLTFT-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-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]-N-methyl-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.823604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7570522
• LogD (pH = 7.4): 1.7570496
• Log P: 1.7570659
• 摩尔折射率: 86.5679 cm^3
• 极化性: 31.773262 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.33
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5