4-hydrazinyl-2-methyl-6-phenylthieno[2,3-d]pyrimidine

• ChemBase编号: 233365
• 分子式: C13H12N4S
• 平均质量: 256.32618
• 单一同位素质量: 256.0782674
• SMILES: c12c(cc(s1)c1ccccc1)c(nc(n2)C)NN
• Canonical SMILES: NNc1nc(C)nc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C13H12N4S/c1-8-15-12(17-14)10-7-11(18-13(10)16-8)9-5-3-2-4-6-9/h2-7H,14H2,1H3,(H,15,16,17)
• InChIKey: ZDAJGUKMOJNSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydrazinyl-2-methyl-6-phenylthieno[2,3-d]pyrimidine
• IUPAC传统名: 4-hydrazinyl-2-methyl-6-phenylthieno[2,3-d]pyrimidine
• 别名: 4-hydrazino-2-methyl-6-phenylthieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD02329483
• PubChem SID: 164289275
• PubChem CID: 704021

理论计算性质

• Acid pKa: 18.89044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1671095
• LogD (pH = 7.4): 3.290286
• Log P: 3.292103
• 摩尔折射率: 75.5799 cm^3
• 极化性: 29.353807 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 177 - 179°C
• 疏水性(logP): 3.938

产品相关信息

• 纯度: 95%