ethyl 4-hydrazinyl-2-(thiophen-2-yl)pyrimidine-5-carboxylate

• ChemBase编号: 86655
• 分子式: C11H12N4O2S
• 平均质量: 264.30358
• 单一同位素质量: 264.06809664
• SMILES: n1c(c(cnc1c1cccs1)C(=O)OCC)NN
• Canonical SMILES: CCOC(=O)c1cnc(nc1NN)c1cccs1
• InChI: InChI=1S/C11H12N4O2S/c1-2-17-11(16)7-6-13-10(14-9(7)15-12)8-4-3-5-18-8/h3-6H,2,12H2,1H3,(H,13,14,15)
• InChIKey: NBIAWCWELYIVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydrazinyl-2-(thiophen-2-yl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-hydrazinyl-2-(thiophen-2-yl)pyrimidine-5-carboxylate
• 别名: ethyl 4-hydrazino-2-(2-thienyl)pyrimidine-5-carboxylate

登记号

• MDL号: MFCD00662787
• PubChem SID: 162073771
• PubChem CID: 2799738

理论计算性质

• Acid pKa: 15.927547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.050002
• LogD (pH = 7.4): 3.05263
• Log P: 3.0580413
• 摩尔折射率: 81.8174 cm^3
• 极化性: 26.356731 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true