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

• ChemBase编号: 698313
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C21H27N5O4/c1-25(13-16-6-7-22-14-24-16)20(27)11-17-21(28)23-8-9-26(17)12-15-4-5-18(29-2)19(10-15)30-3/h4-7,10,14,17H,8-9,11-13H2,1-3H3,(H,23,28)
• InChIKey: RDCGGERVMNNOMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475166
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7394766
• LogD (pH = 7.4): -0.23985429
• Log P: -0.22771163
• 摩尔折射率: 111.2612 cm^3
• 极化性: 42.98689 Å^3
• 极化表面积: 96.89 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: 7
• 质子供体: 1
• Log P: 0.21
• LOG S: 0.18
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 6