5-methyl-3-(1,3-thiazol-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 758855
• 分子式: C11H9N3OS2
• 平均质量: 263.33866
• 单一同位素质量: 263.01870392
• SMILES: c12c(=O)n(cnc1scc2C)Cc1nccs1
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)Cc1nccs1
• InChI: InChI=1S/C11H9N3OS2/c1-7-5-17-10-9(7)11(15)14(6-13-10)4-8-12-2-3-16-8/h2-3,5-6H,4H2,1H3
• InChIKey: UBBWTDMPBCRCFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8626796
• LogD (pH = 7.4): 1.8646839
• Log P: 1.8647095
• 摩尔折射率: 68.251 cm^3
• 极化性: 24.729813 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.91
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 2