4-cyclohexyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 231599
• 分子式: C16H20N2OS2
• 平均质量: 320.4728
• 单一同位素质量: 320.10170527
• SMILES: c12c(nc(n(c1=O)C1CCCCC1)S)sc1c2CCCC1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3
• InChI: InChI=1S/C16H20N2OS2/c19-15-13-11-8-4-5-9-12(11)21-14(13)17-16(20)18(15)10-6-2-1-3-7-10/h10H,1-9H2,(H,17,20)
• InChIKey: UGXCTWYUFQDWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-5-sulfanyl-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-cyclohexyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-Cyclohexyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD00128349
• PubChem SID: 164287509
• PubChem CID: 711336

理论计算性质

• Acid pKa: 6.5069284
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2780404
• LogD (pH = 7.4): 4.5639133
• Log P: 5.31443
• 摩尔折射率: 90.2551 cm^3
• 极化性: 33.554333 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.744

产品相关信息

• 纯度: 95%