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

• ChemBase编号: 234268
• 分子式: C17H24N2OS2
• 平均质量: 336.51526
• 单一同位素质量: 336.1330054
• SMILES: c12c(nc(n(c1=O)CCC)S)sc1c2CCC(C1)C(C)(C)C
• Canonical SMILES: CCCn1c(S)nc2c(c1=O)c1CCC(Cc1s2)C(C)(C)C
• InChI: InChI=1S/C17H24N2OS2/c1-5-8-19-15(20)13-11-7-6-10(17(2,3)4)9-12(11)22-14(13)18-16(19)21/h10H,5-9H2,1-4H3,(H,18,21)
• InChIKey: MMUNBIZIULBPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-tert-butyl-4-propyl-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-tert-butyl-4-propyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-tert-butyl-2-mercapto-3-propyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD05267645
• PubChem SID: 164290178
• PubChem CID: 3383371

理论计算性质

• Acid pKa: 6.581163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.6816463
• LogD (pH = 7.4): 5.0019217
• Log P: 5.713144
• 摩尔折射率: 96.6868 cm^3
• 极化性: 36.11444 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.617

产品相关信息

• 纯度: 95%