4-(3-hydroxyazetidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 749623
• 分子式: C11H11N3O3S
• 平均质量: 265.28834
• 单一同位素质量: 265.05211223
• SMILES: c12c(c(sc1ncnc2N1CC(C1)O)C(=O)O)C
• Canonical SMILES: OC1CN(C1)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C11H11N3O3S/c1-5-7-9(14-2-6(15)3-14)12-4-13-10(7)18-8(5)11(16)17/h4,6,15H,2-3H2,1H3,(H,16,17)
• InChIKey: SJJNGGPYGPITEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxyazetidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-(3-hydroxyazetidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-(3-hydroxyazetidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.342793
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8250088
• LogD (pH = 7.4): -1.9560475
• Log P: 1.0567343
• 摩尔折射率: 66.8321 cm^3
• 极化性: 24.840221 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.27
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2