3-{[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 674224
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc(nc(c1CC)C)N)N1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCN(CC1)Cc1cccc(c1)C#N)N
• InChI: InChI=1S/C19H24N6/c1-3-17-14(2)22-19(21)23-18(17)25-9-7-24(8-10-25)13-16-6-4-5-15(11-16)12-20/h4-6,11H,3,7-10,13H2,1-2H3,(H2,21,22,23)
• InChIKey: UQBLZJWOPAWXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile
• 别名: 3-{[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.740057
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09063746
• LogD (pH = 7.4): 2.497968
• Log P: 3.119146
• 摩尔折射率: 102.7288 cm^3
• 极化性: 37.60946 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