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

• ChemBase编号: 668296
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCc1ccncc1
• InChI: InChI=1S/C13H16N4O3/c18-11(2-1-10-12(19)17-13(20)16-10)15-8-5-9-3-6-14-7-4-9/h3-4,6-7,10H,1-2,5,8H2,(H,15,18)(H2,16,17,19,20)
• InChIKey: CHYVUKXNNSHSTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6361475
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1387382
• LogD (pH = 7.4): -1.0266334
• Log P: -1.0224116
• 摩尔折射率: 70.26 cm^3
• 极化性: 27.135902 Å^3
• 极化表面积: 100.19 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: 4
• 质子供体: 3
• Log P: -1.73
• LOG S: 0.25
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6