2-{[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 846687
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCN(CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C19H24N6/c1-3-17-14(2)18(23-19(21)22-17)25-10-8-24(9-11-25)13-16-7-5-4-6-15(16)12-20/h4-7H,3,8-11,13H2,1-2H3,(H2,21,22,23)
• InChIKey: KCIKBEAZPKGSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile
• 别名: 2-{[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.77983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.841612
• LogD (pH = 7.4): 2.9399774
• Log P: 3.3751132
• 摩尔折射率: 102.7547 cm^3
• 极化性: 37.60997 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: 2.55
• LOG S: -3.03
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 4