3-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)pyrazine-2-carbonitrile

• ChemBase编号: 371348
• 分子式: C11H12N6S
• 平均质量: 260.31818
• 单一同位素质量: 260.08441541
• SMILES: c1(n(ccn1)C)SCCNc1c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1NCCSc1nccn1C
• InChI: InChI=1S/C11H12N6S/c1-17-6-4-16-11(17)18-7-5-15-10-9(8-12)13-2-3-14-10/h2-4,6H,5,7H2,1H3,(H,14,15)
• InChIKey: OPADIZZNNSTJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)pyrazine-2-carbonitrile
• IUPAC传统名: 3-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)pyrazine-2-carbonitrile
• 别名: 3-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)-2-pyrazinecarbonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.29

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.960848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62914944
• LogD (pH = 7.4): 0.80390525
• Log P: 0.8067918
• 摩尔折射率: 71.977 cm^3
• 极化性: 26.458326 Å^3
• 极化表面积: 79.42 Å^2