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

• ChemBase编号: 230236
• 分子式: C22H26N2OS2
• 平均质量: 398.58464
• 单一同位素质量: 398.14865546
• SMILES: c12c(nc(n(c1=O)Cc1ccccc1)S)sc1c2CCC(C1)C(CC)(C)C
• Canonical SMILES: CCC(C1CCc2c(C1)sc1c2c(=O)n(c(n1)S)Cc1ccccc1)(C)C
• InChI: InChI=1S/C22H26N2OS2/c1-4-22(2,3)15-10-11-16-17(12-15)27-19-18(16)20(25)24(21(26)23-19)13-14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3,(H,23,26)
• InChIKey: SWEFWJOLTXASBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-11-(2-methylbutan-2-yl)-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-benzyl-11-(2-methylbutan-2-yl)-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-Benzyl-7-(1,1-dimethyl-propyl)-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03478338
• PubChem SID: 164286146
• PubChem CID: 3548312

理论计算性质

• Acid pKa: 6.540481
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.9681835
• LogD (pH = 7.4): 6.269439
• Log P: 7.0028553
• 摩尔折射率: 116.6278 cm^3
• 极化性: 43.857315 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.856

产品相关信息

• 纯度: 95%