3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 406299
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c12c(=O)n(cnc1c(cs2)C)C(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(n1cnc2c(c1=O)scc2C)C
• InChI: InChI=1S/C13H14N4O2S/c1-4-9-15-12(19-16-9)8(3)17-6-14-10-7(2)5-20-11(10)13(17)18/h5-6,8H,4H2,1-3H3
• InChIKey: SITRRPPGYLIXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-7-methylthieno[3,2-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): 2.6111634
• LogD (pH = 7.4): 2.6112094
• Log P: 2.6112099
• 摩尔折射率: 78.0281 cm^3
• 极化性: 27.521072 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.4
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3