6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-amine

• ChemBase编号: 120971
• 分子式: C12H20ClN5
• 平均质量: 269.7737
• 单一同位素质量: 269.14072335
• SMILES: n1nc(Cl)ccc1NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNc1ccc(nn1)Cl
• InChI: InChI=1S/C12H20ClN5/c1-17-7-9-18(10-8-17)6-2-5-14-12-4-3-11(13)15-16-12/h3-4H,2,5-10H2,1H3,(H,14,16)
• InChIKey: ZXTQGRCMNKSNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-amine
• IUPAC传统名: 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyridazin-3-amine
• 别名: 6-chloro-N-(3-(4-methylpiperazin-1-yl)propyl)pyridazin-3-amine

登记号

• PubChem SID: 162215324
• PubChem CID: 60173129

理论计算性质

• Acid pKa: 18.993292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2799053
• LogD (pH = 7.4): -0.52656454
• Log P: 0.5929848
• 摩尔折射率: 79.0724 cm^3
• 极化性: 28.6837 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true