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

• ChemBase编号: 781536
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c23-15(10-13-16(24)22-17(25)21-13)19-9-7-14-18-8-6-12(20-14)11-4-2-1-3-5-11/h1-6,8,13H,7,9-10H2,(H,19,23)(H2,21,22,24,25)
• InChIKey: MIUIWWVCHUSGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.62487
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.545253
• LogD (pH = 7.4): 0.54277664
• Log P: 0.545335
• 摩尔折射率: 88.5455 cm^3
• 极化性: 35.28817 Å^3
• 极化表面积: 113.08 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: 3
• Log P: -0.64
• LOG S: -2.44
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6