2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide

• ChemBase编号: 844554
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCNc1ccncc1C
• InChI: InChI=1S/C13H17N5O3/c1-9-6-14-3-2-10(9)15-4-5-16-11(19)8-18-12(20)7-17-13(18)21/h2-3,6H,4-5,7-8H2,1H3,(H,14,15)(H,16,19)(H,17,21)
• InChIKey: WJDNSALGENBMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.889949
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7461631
• LogD (pH = 7.4): -2.6938064
• Log P: -1.7615796
• 摩尔折射率: 75.9134 cm^3
• 极化性: 28.225143 Å^3
• 极化表面积: 103.43 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: -1.09
• LOG S: -1.7
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6