2-[(diethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol

• ChemBase编号: 249622
• 分子式: C13H19N3S2
• 平均质量: 281.44006
• 单一同位素质量: 281.10203962
• SMILES: c12c(sc(c2C)C)nc(nc1S)CN(CC)CC
• Canonical SMILES: CCN(Cc1nc(S)c2c(n1)sc(c2C)C)CC
• InChI: InChI=1S/C13H19N3S2/c1-5-16(6-2)7-10-14-12(17)11-8(3)9(4)18-13(11)15-10/h5-7H2,1-4H3,(H,14,15,17)
• InChIKey: JZTSLURIHPAIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(diethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol
• IUPAC传统名: 2-[(diethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol
• 别名: 2-[(diethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol

登记号

• MDL号: MFCD07311522
• PubChem SID: 164305532
• PubChem CID: 4962540

理论计算性质

• Acid pKa: 8.090462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8183455
• LogD (pH = 7.4): 4.036156
• Log P: 3.9480793
• 摩尔折射率: 81.9864 cm^3
• 极化性: 31.366467 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 119 - 120°C
• 疏水性(logP): 3.736

产品相关信息

• 纯度: 95%