2-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-5-ethylpyrimidine

• ChemBase编号: 532259
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(N2CCN(Cc3c(cc(cc3)OC)OC)CC2)ncc(cn1)CC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCN(CC1)c1ncc(cn1)CC
• InChI: InChI=1S/C19H26N4O2/c1-4-15-12-20-19(21-13-15)23-9-7-22(8-10-23)14-16-5-6-17(24-2)11-18(16)25-3/h5-6,11-13H,4,7-10,14H2,1-3H3
• InChIKey: ZPFVNLFJFZIMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-5-ethylpyrimidine
• IUPAC传统名: 2-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-5-ethylpyrimidine
• 别名: 2-[4-(2,4-dimethoxybenzyl)piperazin-1-yl]-5-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7973008
• LogD (pH = 7.4): 2.9665227
• Log P: 3.0508056
• 摩尔折射率: 100.3282 cm^3
• 极化性: 37.91448 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.94
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6