2-{[4-(2-amino-5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 573514
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1c(N2CCN(Cc3c(C#N)cccc3)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1ccccc1C#N)N
• InChI: InChI=1S/C18H22N6/c1-2-14-12-21-18(20)22-17(14)24-9-7-23(8-10-24)13-16-6-4-3-5-15(16)11-19/h3-6,12H,2,7-10,13H2,1H3,(H2,20,21,22)
• InChIKey: UZUYZKAXNPCVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-amino-5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[4-(2-amino-5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile
• 别名: 2-{[4-(2-amino-5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.559374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9712479
• LogD (pH = 7.4): 2.8076706
• Log P: 2.9877758
• 摩尔折射率: 98.1373 cm^3
• 极化性: 35.845787 Å^3
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.46
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 4