benzyl 3-amino-6-chloro-5-[(prop-2-en-1-yl)amino]pyrazine-2-carboxylate

• ChemBase编号: 86056
• 分子式: C15H15ClN4O2
• 平均质量: 318.7582
• 单一同位素质量: 318.08835342
• SMILES: n1c(c(nc(c1C(=O)OCc1ccccc1)N)NCC=C)Cl
• Canonical SMILES: C=CCNc1nc(N)c(nc1Cl)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H15ClN4O2/c1-2-8-18-14-12(16)19-11(13(17)20-14)15(21)22-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H3,17,18,20)
• InChIKey: ZKKUBRWDZPNISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-amino-6-chloro-5-[(prop-2-en-1-yl)amino]pyrazine-2-carboxylate
• IUPAC传统名: benzyl 3-amino-6-chloro-5-(prop-2-en-1-ylamino)pyrazine-2-carboxylate
• 别名: benzyl 5-(allylamino)-3-amino-6-chloropyrazine-2-carboxylate

登记号

• MDL号: MFCD02090163
• PubChem SID: 162073172
• PubChem CID: 2797315

理论计算性质

• Acid pKa: 15.10933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.489919
• LogD (pH = 7.4): 3.48994
• Log P: 3.4899402
• 摩尔折射率: 88.5601 cm^3
• 极化性: 32.094852 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true