4-(3-chloro-4-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: 230269
• 分子式: C17H15ClN2OS2
• 平均质量: 362.8968
• 单一同位素质量: 362.03143279
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCC1)S)c1cc(c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1Cl)n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C17H15ClN2OS2/c1-9-6-7-10(8-12(9)18)20-16(21)14-11-4-2-3-5-13(11)23-15(14)19-17(20)22/h6-8H,2-5H2,1H3,(H,19,22)
• InChIKey: WAFYAXBKDNYBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-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: 4-(3-chloro-4-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: 3-(3-Chloro-4-methyl-phenyl)-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03476822
• PubChem SID: 164286179
• PubChem CID: 2346920

理论计算性质

• Acid pKa: 5.831796
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.139434
• LogD (pH = 7.4): 5.274704
• Log P: 6.290584
• 摩尔折射率: 98.8645 cm^3
• 极化性: 36.654842 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): 5.344

产品相关信息

• 纯度: 95%