3-[2-(morpholin-4-yl)ethyl]-6-phenyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 234189
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: c12c(nc(n(c1=O)CCN1CCOCC1)S)cc(s2)c1ccccc1
• Canonical SMILES: Sc1nc2cc(sc2c(=O)n1CCN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2S2/c22-17-16-14(12-15(25-16)13-4-2-1-3-5-13)19-18(24)21(17)7-6-20-8-10-23-11-9-20/h1-5,12H,6-11H2,(H,19,24)
• InChIKey: CSGOTTGBHAYTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(morpholin-4-yl)ethyl]-6-phenyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(morpholin-4-yl)ethyl]-6-phenyl-2-sulfanylthieno[3,2-d]pyrimidin-4-one
• 别名: 2-mercapto-3-(2-morpholin-4-ylethyl)-6-phenylthieno[3,2-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD05261914
• PubChem SID: 164290099
• PubChem CID: 2077658

理论计算性质

• Acid pKa: 6.598286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0781927
• LogD (pH = 7.4): 2.6240776
• Log P: 3.1622515
• 摩尔折射率: 104.4587 cm^3
• 极化性: 40.230106 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.401

产品相关信息

• 纯度: 95%