3-hydrazinyl-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 233363
• 分子式: C11H14N4S
• 平均质量: 234.32066
• 单一同位素质量: 234.09391747
• SMILES: c12c(sc3c2CCCC3)nc(nc1NN)C
• Canonical SMILES: NNc1nc(C)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C11H14N4S/c1-6-13-10(15-12)9-7-4-2-3-5-8(7)16-11(9)14-6/h2-5,12H2,1H3,(H,13,14,15)
• InChIKey: IAVYMPZJWVYGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydrazinyl-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-hydrazinyl-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-hydrazino-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

登记号

• CAS号: 77995-54-1
• MDL号: MFCD00449101
• PubChem SID: 164289273
• PubChem CID: 699525

理论计算性质

• Acid pKa: 18.86356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.170504
• LogD (pH = 7.4): 3.274771
• Log P: 3.2762733
• 摩尔折射率: 68.0799 cm^3
• 极化性: 24.854979 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

• 疏水性(logP): 3.412

产品相关信息

• 纯度: 95%