3-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 523288
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(nc(ncc1CC)C)N1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)c1nccnc1C#N)C
• InChI: InChI=1S/C16H19N7/c1-3-13-11-20-12(2)21-15(13)22-6-8-23(9-7-22)16-14(10-17)18-4-5-19-16/h4-5,11H,3,6-9H2,1-2H3
• InChIKey: MUZUKWVXYRTENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile
• 别名: 3-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8782533
• LogD (pH = 7.4): 2.5076554
• Log P: 2.5267212
• 摩尔折射率: 89.6289 cm^3
• 极化性: 32.478264 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.96
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 3