12-hydrazinyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

• ChemBase编号: 233362
• 分子式: C10H12N4S
• 平均质量: 220.29408
• 单一同位素质量: 220.0782674
• SMILES: c12c(sc3c2CCC3)nc(nc1NN)C
• Canonical SMILES: NNc1nc(C)nc2c1c1CCCc1s2
• InChI: InChI=1S/C10H12N4S/c1-5-12-9(14-11)8-6-3-2-4-7(6)15-10(8)13-5/h2-4,11H2,1H3,(H,12,13,14)
• InChIKey: PAMICLQMEJRJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-hydrazinyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC传统名: 12-hydrazinyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• 别名: 4-hydrazino-2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD00572402
• PubChem SID: 164289272
• PubChem CID: 789820

理论计算性质

• Acid pKa: 18.8633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7503023
• LogD (pH = 7.4): 2.8545325
• Log P: 2.856034
• 摩尔折射率: 63.4789 cm^3
• 极化性: 23.017143 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: 182 - 184°C
• 疏水性(logP): 2.853

产品相关信息

• 纯度: 95%