N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 711869
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H31N5O3/c1-4-31-20-8-6-5-7-18(20)15-28-12-11-25-23(30)19(28)14-22(29)24-10-9-21-26-16(2)13-17(3)27-21/h5-8,13,19H,4,9-12,14-15H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: RHVUMSBBEVBLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.692212
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44271675
• LogD (pH = 7.4): 1.0284576
• Log P: 1.0445367
• 摩尔折射率: 118.5652 cm^3
• 极化性: 45.81353 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.06
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7