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

• ChemBase编号: 232049
• 分子式: C18H18N2OS2
• 平均质量: 342.47832
• 单一同位素质量: 342.08605521
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(CC1)C)S)c1c(C)cccc1
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1ccccc1C
• InChI: InChI=1S/C18H18N2OS2/c1-10-7-8-12-14(9-10)23-16-15(12)17(21)20(18(22)19-16)13-6-4-3-5-11(13)2/h3-6,10H,7-9H2,1-2H3,(H,19,22)
• InChIKey: IPEMNOUKZICRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-(2-methylphenyl)-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-(2-methylphenyl)-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-o-tolyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03988188
• PubChem SID: 164287959
• PubChem CID: 3864536

理论计算性质

• Acid pKa: 6.0503726
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.8757005
• LogD (pH = 7.4): 5.0219536
• Log P: 5.9735584
• 摩尔折射率: 98.6083 cm^3
• 极化性: 36.604485 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 230 - 232°C
• 疏水性(logP): 4.866

产品相关信息

• 纯度: 95%