2-[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

• ChemBase编号: 745530
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(nc(ncc1CC)C)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C18H21N5/c1-3-15-13-20-14(2)21-18(15)23-10-8-22(9-11-23)17-7-5-4-6-16(17)12-19/h4-7,13H,3,8-11H2,1-2H3
• InChIKey: BJEQCQNONPFIDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3323174
• LogD (pH = 7.4): 3.9617012
• Log P: 3.9807673
• 摩尔折射率: 94.0012 cm^3
• 极化性: 34.24744 Å^3
• 极化表面积: 56.05 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.52
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3