4-hydrazinyl-5,6-dimethylthieno[2,3-d]pyrimidine

• ChemBase编号: 113705
• 分子式: C8H10N4S
• 平均质量: 194.2568
• 单一同位素质量: 194.06261734
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NN
• Canonical SMILES: NNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C8H10N4S/c1-4-5(2)13-8-6(4)7(12-9)10-3-11-8/h3H,9H2,1-2H3,(H,10,11,12)
• InChIKey: CQLQBEQLDPCGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydrazinyl-5,6-dimethylthieno[2,3-d]pyrimidine
• IUPAC传统名: 4-hydrazinyl-5,6-dimethylthieno[2,3-d]pyrimidine
• 别名: 4-hydrazinyl-5,6-dimethylthieno[2,3-d]pyrimidine; 4-Hydrazino-5,6-dimethylthieno[2,3-d]pyrimidine; (5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-yl)-hydrazine

登记号

• CAS号: 63894-54-2
• MDL号: MFCD01628087
• PubChem SID: 162099069
• PubChem CID: 719979

理论计算性质

• Acid pKa: 18.603188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.419733
• LogD (pH = 7.4): 2.4383624
• Log P: 2.4386046
• 摩尔折射率: 56.1327 cm^3
• 极化性: 20.141796 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 205 - 207°C
• 分配系数: 0.292
• 疏水性(logP): 2.289

产品相关信息

• 纯度: 95%; 95+%