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

• ChemBase编号: 698557
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(nc(c1CC)C)N)N1CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCN(CC1)c1ccc(cc1)C#N)N
• InChI: InChI=1S/C18H22N6/c1-3-16-13(2)21-18(20)22-17(16)24-10-8-23(9-11-24)15-6-4-14(12-19)5-7-15/h4-7H,3,8-11H2,1-2H3,(H2,20,21,22)
• InChIKey: GNSPIHJTFDLGEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.740019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5242511
• LogD (pH = 7.4): 2.8000956
• Log P: 3.285793
• 摩尔折射率: 98.6147 cm^3
• 极化性: 35.38252 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: 3.04
• LOG S: -4.3
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 3