methyl 3-amino-5-(benzylamino)-6-chloropyrazine-2-carboxylate

• ChemBase编号: 86046
• 分子式: C13H13ClN4O2
• 平均质量: 292.72092
• 单一同位素质量: 292.07270336
• SMILES: n1c(c(nc(c1Cl)NCc1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)NCc1ccccc1
• InChI: InChI=1S/C13H13ClN4O2/c1-20-13(19)9-11(15)18-12(10(14)17-9)16-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,15,16,18)
• InChIKey: FLCZFLPPQOXHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-5-(benzylamino)-6-chloropyrazine-2-carboxylate
• IUPAC传统名: methyl 3-amino-5-(benzylamino)-6-chloropyrazine-2-carboxylate
• 别名: methyl 3-amino-5-(benzylamino)-6-chloropyrazine-2-carboxylate

登记号

• MDL号: MFCD02090158
• PubChem SID: 162073162
• PubChem CID: 2797289

理论计算性质

• Acid pKa: 14.800228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7586694
• LogD (pH = 7.4): 2.75869
• Log P: 2.7586904
• 摩尔折射率: 79.3974 cm^3
• 极化性: 28.680027 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