1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 240901
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: c12c(N3C(C(=O)O)CCC3)ncnc1sc(c2)C
• Canonical SMILES: OC(=O)C1CCCN1c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C12H13N3O2S/c1-7-5-8-10(13-6-14-11(8)18-7)15-4-2-3-9(15)12(16)17/h5-6,9H,2-4H2,1H3,(H,16,17)
• InChIKey: WHNRXUYFYVCDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxylic acid
• 别名: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD11562525
• PubChem SID: 164296811
• PubChem CID: 63617383

理论计算性质

• Acid pKa: 3.4541764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.45412
• LogD (pH = 7.4): -0.25110325
• Log P: 2.2317433
• 摩尔折射率: 69.1843 cm^3
• 极化性: 25.995852 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 129 - 131°C
• 疏水性(logP): 1.902

产品相关信息

• 纯度: 95%