2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 785186
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c23-15(11-22-16(24)10-20-17(22)25)19-9-7-14-18-8-6-13(21-14)12-4-2-1-3-5-12/h1-6,8H,7,9-11H2,(H,19,23)(H,20,25)
• InChIKey: ZHMLLYASQZKNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.654758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41537964
• LogD (pH = 7.4): 0.4154052
• Log P: 0.41542977
• 摩尔折射率: 88.9975 cm^3
• 极化性: 35.28817 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.59
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6