methyl 3-amino-6-chloro-5-[(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylate

• ChemBase编号: 86054
• 分子式: C11H11ClN4O2S
• 平均质量: 298.74864
• 单一同位素质量: 298.02912429
• SMILES: n1c(c(nc(c1Cl)NCc1cccs1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)NCc1cccs1
• InChI: InChI=1S/C11H11ClN4O2S/c1-18-11(17)7-9(13)16-10(8(12)15-7)14-5-6-3-2-4-19-6/h2-4H,5H2,1H3,(H3,13,14,16)
• InChIKey: XQTWTYDBYRAMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-6-chloro-5-[(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylate
• IUPAC传统名: methyl 3-amino-6-chloro-5-[(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylate
• 别名: methyl 3-amino-6-chloro-5-[(2-thienylmethyl)amino]pyrazine-2-carboxylate

登记号

• MDL号: MFCD02090162
• PubChem SID: 162073170
• PubChem CID: 2797307

理论计算性质

• Acid pKa: 14.4151125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.671551
• LogD (pH = 7.4): 2.6715715
• Log P: 2.6715717
• 摩尔折射率: 76.2873 cm^3
• 极化性: 27.432123 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