2,3,3-trichloro-N'-[2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetyl]prop-2-enehydrazide

• ChemBase编号: 81684
• 分子式: C12H9Cl3N4O2S2
• 平均质量: 411.71446
• 单一同位素质量: 409.92325059
• SMILES: s1c2c(ncnc2SCC(=O)NNC(=O)C(=C(Cl)Cl)Cl)c(c1)C
• Canonical SMILES: O=C(CSc1ncnc2c1scc2C)NNC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C12H9Cl3N4O2S2/c1-5-2-22-9-8(5)16-4-17-12(9)23-3-6(20)18-19-11(21)7(13)10(14)15/h2,4H,3H2,1H3,(H,18,20)(H,19,21)
• InChIKey: UMPVEBVKWPOWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-N'-[2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetyl]prop-2-enehydrazide
• IUPAC传统名: 2,3,3-trichloro-N'-[2-({7-methylthieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetyl]prop-2-enehydrazide
• 别名: N'1-(2,3,3-trichloroacryloyl)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)thio]ethanohydrazide

登记号

• MDL号: MFCD00097478
• PubChem SID: 162068803
• PubChem CID: 2777619

理论计算性质

• Acid pKa: 4.803933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1361654
• LogD (pH = 7.4): 1.747478
• Log P: 2.7175379
• 摩尔折射率: 104.5629 cm^3
• 极化性: 36.696636 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true