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

• ChemBase编号: 479706
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1CN1CCN(CC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C20H28N4O/c1-4-17-14-21-16(3)22-20(17)24-12-10-23(11-13-24)15-18-8-6-7-9-19(18)25-5-2/h6-9,14H,4-5,10-13,15H2,1-3H3
• InChIKey: CGDMSIQOWBUWPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0367792
• LogD (pH = 7.4): 3.8338406
• Log P: 4.010431
• 摩尔折射率: 103.6055 cm^3
• 极化性: 39.00592 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.73
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6