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

• ChemBase编号: 648621
• 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)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H31N5O3/c1-15-11-18(5-6-20(15)31-4)14-28-10-9-25-23(30)19(28)13-22(29)24-8-7-21-26-16(2)12-17(3)27-21/h5-6,11-12,19H,7-10,13-14H2,1-4H3,(H,24,29)(H,25,30)
• InChIKey: WJJWRXMJYMAKBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.597976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32562616
• LogD (pH = 7.4): 1.1609229
• Log P: 1.1945596
• 摩尔折射率: 118.8578 cm^3
• 极化性: 45.738228 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: 1.96
• LOG S: -3.01
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7