N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 741318
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H29N5O2/c1-16-14-17(2)26-20(25-16)8-10-23-21(28)15-19-22(29)24-11-13-27(19)12-9-18-6-4-3-5-7-18/h3-7,14,19H,8-13,15H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: ZQKMJRICHYKRCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.867426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22686481
• LogD (pH = 7.4): 1.0515157
• Log P: 1.1651363
• 摩尔折射率: 112.1084 cm^3
• 极化性: 43.214893 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.08
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8