2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 828377
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1ncncc1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C21H25N5O3/c1-2-3-11-25-12-13-26(21(29)20(25)28)18(16-7-5-4-6-8-16)19(27)23-14-17-9-10-22-15-24-17/h4-10,15,18H,2-3,11-14H2,1H3,(H,23,27)
• InChIKey: YIFFGBNQEGESGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyrimidin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.086452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8829993
• LogD (pH = 7.4): 0.8830213
• Log P: 0.88302237
• 摩尔折射率: 107.4905 cm^3
• 极化性: 41.30541 Å^3
• 极化表面积: 95.5 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: 1
• Log P: -0.48
• LOG S: -3.35
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8