4-{4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl}-5-ethyl-2-methylpyrimidine

• ChemBase编号: 486243
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2c(cc(cc2)C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1ccc(cc1C)C)C
• InChI: InChI=1S/C20H28N4/c1-5-18-13-21-17(4)22-20(18)24-10-8-23(9-11-24)14-19-7-6-15(2)12-16(19)3/h6-7,12-13H,5,8-11,14H2,1-4H3
• InChIKey: BKKIMKOJZQPBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl}-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-{4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl}-5-ethyl-2-methylpyrimidine
• 别名: 4-[4-(2,4-dimethylbenzyl)piperazin-1-yl]-5-ethyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1405141
• LogD (pH = 7.4): 4.2706676
• Log P: 4.8563447
• 摩尔折射率: 102.4761 cm^3
• 极化性: 38.19179 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.04
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4