N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyrazin-2-yl)acetamide

• ChemBase编号: 667780
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(n(ccn1)C)SCCNC(=O)Cc1nccnc1
• Canonical SMILES: O=C(Cc1cnccn1)NCCSc1nccn1C
• InChI: InChI=1S/C12H15N5OS/c1-17-6-4-16-12(17)19-7-5-15-11(18)8-10-9-13-2-3-14-10/h2-4,6,9H,5,7-8H2,1H3,(H,15,18)
• InChIKey: NKRGJVMGGMXQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(pyrazin-2-yl)acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(pyrazin-2-yl)acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.742061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23970246
• LogD (pH = 7.4): -0.064944856
• Log P: -0.062058337
• 摩尔折射率: 73.7746 cm^3
• 极化性: 28.369576 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -1.86
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6