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

• ChemBase编号: 232613
• 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)CCCC1)S)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C18H18N2OS2/c1-10-7-8-12(9-11(10)2)20-17(21)15-13-5-3-4-6-14(13)23-16(15)19-18(20)22/h7-9H,3-6H2,1-2H3,(H,19,22)
• InChIKey: ZQMWJXLRSXANPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD04618140
• PubChem SID: 164288523
• PubChem CID: 968889

理论计算性质

• Acid pKa: 6.057811
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.103331
• LogD (pH = 7.4): 5.2508025
• Log P: 6.1999607
• 摩尔折射率: 99.1009 cm^3
• 极化性: 36.526764 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): 5.062

产品相关信息

• 纯度: 95%