2-chloro-6-(4-methylpiperazine-1-carbonyl)pyrazine

• ChemBase编号: 308303
• 分子式: C10H13ClN4O
• 平均质量: 240.68942
• 单一同位素质量: 240.07778874
• SMILES: c1(C(=O)N2CCN(CC2)C)nc(Cl)cnc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)Cl
• InChI: InChI=1S/C10H13ClN4O/c1-14-2-4-15(5-3-14)10(16)8-6-12-7-9(11)13-8/h6-7H,2-5H2,1H3
• InChIKey: TYIKGLQLVOCHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-(4-methylpiperazine-1-carbonyl)pyrazine
• IUPAC传统名: 2-chloro-6-(4-methylpiperazine-1-carbonyl)pyrazine
• 别名: 2-chloro-6-[(4-methyl-1-piperazinyl)carbonyl]pyrazine

登记号

• CAS号: 959241-37-3
• MDL号: MFCD09864603

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2238287
• LogD (pH = 7.4): -0.16865724
• Log P: -0.106914856
• 摩尔折射率: 62.1602 cm^3
• 极化性: 23.397512 Å^3
• 极化表面积: 49.33 Å^2