2-{3-imino-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl}ethan-1-ol

• ChemBase编号: 311587
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: c12c(ncn(c1=N)CCO)sc1c2CCCC1
• Canonical SMILES: OCCn1cnc2c(c1=N)c1CCCCc1s2
• InChI: InChI=1S/C12H15N3OS/c13-11-10-8-3-1-2-4-9(8)17-12(10)14-7-15(11)5-6-16/h7,13,16H,1-6H2
• InChIKey: GLIGWMHLDKUHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-imino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}ethan-1-ol
• IUPAC传统名: 2-{3-imino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}ethanol
• 别名: 2-(4-imino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)ethanol

登记号

• CAS号: 342396-95-6
• MDL号: MFCD00841098

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1256317
• LogD (pH = 7.4): 1.9174001
• Log P: 1.9515089
• 摩尔折射率: 80.6444 cm^3
• 极化性: 25.31852 Å^3
• 极化表面积: 59.68 Å^2