3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 644679
• 分子式: C12H12N4O2S
• 平均质量: 276.31428
• 单一同位素质量: 276.06809664
• SMILES: c12c(ncn(c1=O)Cc1nc(no1)CC)sc(c2)C
• Canonical SMILES: CCc1noc(n1)Cn1cnc2c(c1=O)cc(s2)C
• InChI: InChI=1S/C12H12N4O2S/c1-3-9-14-10(18-15-9)5-16-6-13-11-8(12(16)17)4-7(2)19-11/h4,6H,3,5H2,1-2H3
• InChIKey: KRNPEWIZXKTHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-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): 2.088091
• LogD (pH = 7.4): 2.0881915
• Log P: 2.0881927
• 摩尔折射率: 72.9251 cm^3
• 极化性: 25.710646 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: 0.96
• LOG S: -2.03
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3