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

• ChemBase编号: 233274
• 分子式: C15H19N3OS2
• 平均质量: 321.46086
• 单一同位素质量: 321.09695424
• SMILES: c12c(sc3c2CCCC3)nc(nc1S)CN1CCOCC1
• Canonical SMILES: Sc1nc(CN2CCOCC2)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C15H19N3OS2/c20-14-13-10-3-1-2-4-11(10)21-15(13)17-12(16-14)9-18-5-7-19-8-6-18/h1-9H2,(H,16,17,20)
• InChIKey: ZGJLYGIOVLDUOI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04638743
• PubChem SID: 164289184
• PubChem CID: 2414073

理论计算性质

• Acid pKa: 7.8818636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5950096
• LogD (pH = 7.4): 3.494232
• Log P: 3.613136
• 摩尔折射率: 88.8865 cm^3
• 极化性: 34.289185 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 205 - 207°C
• 疏水性(logP): 3.215

产品相关信息

• 纯度: 95%