4-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid

• ChemBase编号: 353202
• 分子式: C13H14N4O4S
• 平均质量: 322.33966
• 单一同位素质量: 322.07357595
• SMILES: c12c(c(sc1ncnc2N1CC(C(=O)O)NCC1)C(=O)O)C
• Canonical SMILES: OC(=O)C1NCCN(C1)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C13H14N4O4S/c1-6-8-10(17-3-2-14-7(4-17)12(18)19)15-5-16-11(8)22-9(6)13(20)21/h5,7,14H,2-4H2,1H3,(H,18,19)(H,20,21)
• InChIKey: ZMENPCPAFOQAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• 别名: 4-(3-carboxypiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.99149066
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.9732702
• LogD (pH = 7.4): -4.3881817
• Log P: -1.4844589
• 摩尔折射率: 79.4239 cm^3
• 极化性: 29.987968 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.14
• LOG S: -3.74
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 3