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

• ChemBase编号: 532494
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C21H27N5O4/c1-25(13-16-7-8-22-14-24-16)19(27)11-17-21(28)23-9-10-26(17)12-15-5-4-6-18(29-2)20(15)30-3/h4-8,14,17H,9-13H2,1-3H3,(H,23,28)
• InChIKey: VVIDTNXUFAZGGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.587647
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.65070987
• LogD (pH = 7.4): -0.23664162
• Log P: -0.22771163
• 摩尔折射率: 111.2612 cm^3
• 极化性: 42.98712 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: -0.6
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 6