6-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

• ChemBase编号: 83103
• 分子式: C9H7N5S
• 平均质量: 217.25038
• 单一同位素质量: 217.04221625
• SMILES: s1c2c(ncnc2NN)c2cccnc12
• Canonical SMILES: NNc1ncnc2c1sc1c2cccn1
• InChI: InChI=1S/C9H7N5S/c10-14-8-7-6(12-4-13-8)5-2-1-3-11-9(5)15-7/h1-4H,10H2,(H,12,13,14)
• InChIKey: BWDIWBDALAXXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• IUPAC传统名: 6-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• 别名: 4-hydrazinopyrido[3',2':4,5]thieno[3,2-d]pyrimidine

登记号

• MDL号: MFCD00173984
• PubChem SID: 162070222
• PubChem CID: 2779601

理论计算性质

• Acid pKa: 16.850555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5320461
• LogD (pH = 7.4): 1.5411124
• Log P: 1.5430832
• 摩尔折射率: 59.7406 cm^3
• 极化性: 23.239843 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true