3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 699696
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c12c(=O)n(cnc1scc2C)CCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCn1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C13H14N4O2S/c1-3-9-15-10(19-16-9)4-5-17-7-14-12-11(13(17)18)8(2)6-20-12/h6-7H,3-5H2,1-2H3
• InChIKey: LBKIAHRNODRTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1049838
• LogD (pH = 7.4): 2.1053715
• Log P: 2.1053765
• 摩尔折射率: 77.6094 cm^3
• 极化性: 27.529041 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.42
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4