methyl 3-amino-6-chloro-5-{[(3,4-dichlorophenyl)methyl]sulfanyl}pyrazine-2-carboxylate

• ChemBase编号: 84161
• 分子式: C13H10Cl3N3O2S
• 平均质量: 378.6614
• 单一同位素质量: 376.95593062
• SMILES: n1c(c(nc(c1Cl)SCc1ccc(c(c1)Cl)Cl)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)SCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H10Cl3N3O2S/c1-21-13(20)9-11(17)19-12(10(16)18-9)22-5-6-2-3-7(14)8(15)4-6/h2-4H,5H2,1H3,(H2,17,19)
• InChIKey: BDYDVEOVCMJMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-6-chloro-5-{[(3,4-dichlorophenyl)methyl]sulfanyl}pyrazine-2-carboxylate
• IUPAC传统名: methyl 3-amino-6-chloro-5-{[(3,4-dichlorophenyl)methyl]sulfanyl}pyrazine-2-carboxylate
• 别名: methyl 3-amino-6-chloro-5-[(3,4-dichlorobenzyl)thio]pyrazine-2-carboxylate

登记号

• MDL号: MFCD00101535
• PubChem SID: 162071277
• PubChem CID: 2781560

理论计算性质

• Acid pKa: 16.4677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0184407
• LogD (pH = 7.4): 5.0184407
• Log P: 5.0184407
• 摩尔折射率: 91.6213 cm^3
• 极化性: 34.493633 Å^3
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false