11-[2-(3,4-dimethoxyphenyl)ethyl]-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 232495
• 分子式: C19H20N2O3S2
• 平均质量: 388.5037
• 单一同位素质量: 388.09153451
• SMILES: c12c(nc(n(c1=O)CCc1cc(c(cc1)OC)OC)S)sc1c2CCC1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C19H20N2O3S2/c1-23-13-7-6-11(10-14(13)24-2)8-9-21-18(22)16-12-4-3-5-15(12)26-17(16)20-19(21)25/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,25)
• InChIKey: YOWCQBNSNZMYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-[2-(3,4-dimethoxyphenyl)ethyl]-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD04614710
• PubChem SID: 164288405
• PubChem CID: 3795360

理论计算性质

• Acid pKa: 6.3373666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.714789
• LogD (pH = 7.4): 3.9329352
• Log P: 4.7683825
• 摩尔折射率: 106.9339 cm^3
• 极化性: 39.723324 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.909

产品相关信息

• 纯度: 95%