4-amino-5-ethyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 85197
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: n1(c(=O)c2c(nc1CC)sc1c2CCCC1)N
• Canonical SMILES: CCc1nc2sc3c(c2c(=O)n1N)CCCC3
• InChI: InChI=1S/C12H15N3OS/c1-2-9-14-11-10(12(16)15(9)13)7-5-3-4-6-8(7)17-11/h2-6,13H2,1H3
• InChIKey: JTUOIPZAMZSVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-ethyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-amino-5-ethyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-amino-2-ethyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD00705062
• PubChem SID: 162072313
• PubChem CID: 723148

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7072856
• LogD (pH = 7.4): 2.7086153
• Log P: 2.7086322
• 摩尔折射率: 70.1869 cm^3
• 极化性: 25.2764 Å^3
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true