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

• ChemBase编号: 230284
• 分子式: C19H28N2OS2
• 平均质量: 364.56842
• 单一同位素质量: 364.16430553
• SMILES: c12c(nc(n(c1=O)CCCCCCCC)S)sc1c2CCC(C1)C
• Canonical SMILES: CCCCCCCCn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C
• InChI: InChI=1S/C19H28N2OS2/c1-3-4-5-6-7-8-11-21-18(22)16-14-10-9-13(2)12-15(14)24-17(16)20-19(21)23/h13H,3-12H2,1-2H3,(H,20,23)
• InChIKey: XHRXDIHZEQCYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-octyl-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: 11-methyl-4-octyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 2-Mercapto-7-methyl-3-octyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03479989
• PubChem SID: 164286194
• PubChem CID: 3513533

理论计算性质

• Acid pKa: 6.5695786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.8721113
• LogD (pH = 7.4): 6.186881
• Log P: 6.904352
• 摩尔折射率: 106.0671 cm^3
• 极化性: 39.792934 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.935

产品相关信息

• 纯度: 95%