methyl 3-amino-6-chloro-5-(hexylamino)pyrazine-2-carboxylate

• ChemBase编号: 86047
• 分子式: C12H19ClN4O2
• 平均质量: 286.75786
• 单一同位素质量: 286.11965355
• SMILES: n1c(c(nc(c1C(=O)OC)N)NCCCCCC)Cl
• Canonical SMILES: CCCCCCNc1nc(N)c(nc1Cl)C(=O)OC
• InChI: InChI=1S/C12H19ClN4O2/c1-3-4-5-6-7-15-11-9(13)16-8(10(14)17-11)12(18)19-2/h3-7H2,1-2H3,(H3,14,15,17)
• InChIKey: MOBUJOWLXUAPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-6-chloro-5-(hexylamino)pyrazine-2-carboxylate
• IUPAC传统名: methyl 3-amino-6-chloro-5-(hexylamino)pyrazine-2-carboxylate
• 别名: methyl 3-amino-6-chloro-5-(hexylamino)pyrazine-2-carboxylate

登记号

• MDL号: MFCD02090159
• PubChem SID: 162073163
• PubChem CID: 2797292

理论计算性质

• Acid pKa: 16.003176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2472303
• LogD (pH = 7.4): 3.2472534
• Log P: 3.2472537
• 摩尔折射率: 77.8604 cm^3
• 极化性: 28.314112 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true