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

• ChemBase编号: 757514
• 分子式: C11H10N4O2S
• 平均质量: 262.2877
• 单一同位素质量: 262.05244658
• SMILES: c12c(sc(c1C)c1nc(no1)C)ncn(c2=O)C
• Canonical SMILES: Cc1noc(n1)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C11H10N4O2S/c1-5-7-10(12-4-15(3)11(7)16)18-8(5)9-13-6(2)14-17-9/h4H,1-3H3
• InChIKey: HFQZLGPVVGWICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3,5-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-4-one
• 别名: 3,5-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3268427
• LogD (pH = 7.4): 1.3268718
• Log P: 1.3268721
• 摩尔折射率: 79.2292 cm^3
• 极化性: 24.552557 Å^3

Provided by Chembridge

• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.69