2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-ethoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 827554
• 分子式: C12H15N5O2S2
• 平均质量: 325.4098
• 单一同位素质量: 325.06671675
• SMILES: s1c(nnc1N)SCC(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C12H15N5O2S2/c1-2-19-10-8(4-3-5-14-10)6-15-9(18)7-20-12-17-16-11(13)21-12/h3-5H,2,6-7H2,1H3,(H2,13,16)(H,15,18)
• InChIKey: QVSVRYLMWDQAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-ethoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-ethoxypyridin-3-yl)methyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(2-ethoxypyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.980296
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.79924804
• LogD (pH = 7.4): 0.799853
• Log P: 0.7998609
• 摩尔折射率: 84.7272 cm^3
• 极化性: 31.347504 Å^3
• 极化表面积: 103.02 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.01
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 7