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

• ChemBase编号: 707263
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCN(CC1)c1ccccc1C#N
• InChI: InChI=1S/C18H22N6/c1-3-15-13(2)17(22-18(20)21-15)24-10-8-23(9-11-24)16-7-5-4-6-14(16)12-19/h4-7H,3,8-11H2,1-2H3,(H2,20,21,22)
• InChIKey: ZPHSJTHUGSSNTM-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]benzonitrile
• IUPAC传统名: 2-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
• 别名: 2-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperazin-1-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.779793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8277357
• LogD (pH = 7.4): 3.1374314
• Log P: 3.5417602
• 摩尔折射率: 98.6406 cm^3
• 极化性: 35.384884 Å^3
• 极化表面积: 82.07 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: 1
• Log P: 2.8
• LOG S: -4.3
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 3