3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide

• ChemBase编号: 497475
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-16(7-6-14-17(25)23-18(26)22-14)20-11-9-15-19-10-8-13(21-15)12-4-2-1-3-5-12/h1-5,8,10,14H,6-7,9,11H2,(H,20,24)(H2,22,23,25,26)
• InChIKey: VCFBURJDUZETJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.6345215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8195532
• LogD (pH = 7.4): 0.81713223
• Log P: 0.81963456
• 摩尔折射率: 93.3005 cm^3
• 极化性: 37.1257 Å^3
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.69
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 7