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

• ChemBase编号: 757781
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncncc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccncn1
• InChI: InChI=1S/C20H25N5O3/c1-2-28-18-6-4-3-5-15(18)13-25-10-9-22-20(27)17(25)11-19(26)23-12-16-7-8-21-14-24-16/h3-8,14,17H,2,9-13H2,1H3,(H,22,27)(H,23,26)
• InChIKey: HMAFAUZEQAWPQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.658523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.49616674
• LogD (pH = 7.4): 0.048956446
• Log P: 0.063091524
• 摩尔折射率: 104.6499 cm^3
• 极化性: 40.450867 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 0.81
• LOG S: -0.61
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6