2-{1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 627430
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(c1ncncc1)C)Cc1cc(ccc1)C
• Canonical SMILES: O=C(NC(c1ccncn1)C)CC1C(=O)NCCN1Cc1cccc(c1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-4-3-5-16(10-14)12-25-9-8-22-20(27)18(25)11-19(26)24-15(2)17-6-7-21-13-23-17/h3-7,10,13,15,18H,8-9,11-12H2,1-2H3,(H,22,27)(H,24,26)
• InChIKey: IMPTYTAOANXYOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.88957906
• Log P: 0.94614047
• 摩尔折射率: 102.9732 cm^3
• 极化性: 39.684196 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.403634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13333939

Provided by Chembridge

• Log P: 1.17
• LOG S: -2.88
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2