2-(piperazin-1-yl)pyrimidine-5-carbaldehyde

• ChemBase编号: 803585
• 分子式: C9H12N4O
• 平均质量: 192.21778
• 单一同位素质量: 192.10111102
• SMILES: c1(cnc(nc1)N1CCNCC1)C=O
• Canonical SMILES: O=Cc1cnc(nc1)N1CCNCC1
• InChI: InChI=1S/C9H12N4O/c14-7-8-5-11-9(12-6-8)13-3-1-10-2-4-13/h5-7,10H,1-4H2
• InChIKey: VLSMIYJLGRKJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)pyrimidine-5-carbaldehyde
• IUPAC传统名: 2-(piperazin-1-yl)pyrimidine-5-carbaldehyde
• 别名: 2-(PIPERAZIN-1-YL)PYRIMIDINE-5-CARBALDEHYDE

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8321943
• LogD (pH = 7.4): -1.1791918
• Log P: 0.013139323
• 摩尔折射率: 54.4363 cm^3
• 极化性: 19.759003 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%