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

• ChemBase编号: 230333
• 分子式: C19H20N2OS2
• 平均质量: 356.5049
• 单一同位素质量: 356.10170527
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(CC1)C)S)c1c(ccc(c1)C)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1cc(C)ccc1C
• InChI: InChI=1S/C19H20N2OS2/c1-10-4-6-12(3)14(8-10)21-18(22)16-13-7-5-11(2)9-15(13)24-17(16)20-19(21)23/h4,6,8,11H,5,7,9H2,1-3H3,(H,20,23)
• InChIKey: YHECMOAYTVWLPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylphenyl)-11-methyl-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-(2,5-dimethylphenyl)-11-methyl-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-(2,5-Dimethyl-phenyl)-2-mercapto-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03483852
• PubChem SID: 164286243
• PubChem CID: 3836577

理论计算性质

• Acid pKa: 6.085678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.3957024
• LogD (pH = 7.4): 5.5475893
• Log P: 6.48698
• 摩尔折射率: 103.6495 cm^3
• 极化性: 38.367672 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

• 疏水性(logP): 5.631

产品相关信息

• 纯度: 95%