2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 750952
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C21H27N5O3/c1-3-29-19-7-5-4-6-16(19)13-26-11-10-23-21(28)18(26)12-20(27)25(2)14-17-8-9-22-15-24-17/h4-9,15,18H,3,10-14H2,1-2H3,(H,23,28)
• InChIKey: PWGXDTOBCMPUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.739752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31331092
• LogD (pH = 7.4): 0.27074307
• Log P: 0.28676757
• 摩尔折射率: 109.5466 cm^3
• 极化性: 42.28834 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.39
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6