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

• ChemBase编号: 360956
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c12c(=O)n(cnc1scc2C)Cc1nc(on1)C(C)C
• Canonical SMILES: CC(c1onc(n1)Cn1cnc2c(c1=O)c(C)cs2)C
• InChI: InChI=1S/C13H14N4O2S/c1-7(2)11-15-9(16-19-11)4-17-6-14-12-10(13(17)18)8(3)5-20-12/h5-7H,4H2,1-3H3
• InChIKey: VKZXAUHVHVPLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): 2.4511786
• LogD (pH = 7.4): 2.4512565
• Log P: 2.4512577
• 摩尔折射率: 77.4845 cm^3
• 极化性: 27.528345 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: 1.36
• LOG S: -2.48
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3