2-methanehydrazonoyl-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 81806
• 分子式: C8H8N4OS
• 平均质量: 208.24032
• 单一同位素质量: 208.0418819
• SMILES: n1c([nH]c(=O)c2c1scc2C)/C=N/N
• Canonical SMILES: N/N=C/c1nc2scc(c2c(=O)[nH]1)C
• InChI: InChI=1S/C8H8N4OS/c1-4-3-14-8-6(4)7(13)11-5(12-8)2-10-9/h2-3H,9H2,1H3,(H,11,12,13)
• InChIKey: XHQQXRMRALTXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanehydrazonoyl-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2-methanehydrazonoyl-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxaldehyde hydrazone

登记号

• MDL号: MFCD02682088
• PubChem SID: 162068925
• PubChem CID: 9582188

理论计算性质

• Acid pKa: 8.629663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.038793
• LogD (pH = 7.4): 1.0172538
• Log P: 1.0391563
• 摩尔折射率: 56.0943 cm^3
• 极化性: 19.502773 Å^3
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true