5-methyl-4-(pyrrolidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 30558
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: c12c(c(sc1ncnc2N1CCCC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)N1CCCC1
• InChI: InChI=1S/C12H13N3O2S/c1-7-8-10(15-4-2-3-5-15)13-6-14-11(8)18-9(7)12(16)17/h6H,2-5H2,1H3,(H,16,17)
• InChIKey: IXHQYTOUJDGZKV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03030526
• PubChem SID: 160993865
• PubChem CID: 6487613

理论计算性质

• Acid pKa: 3.3602743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3829502
• LogD (pH = 7.4): -0.7483192
• Log P: 2.2463682
• 摩尔折射率: 70.3796 cm^3
• 极化性: 25.993782 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false