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

• ChemBase编号: 566958
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCNc1ncccc1C
• InChI: InChI=1S/C14H19N5O3/c1-9-3-2-6-16-12(9)17-8-7-15-11(20)5-4-10-13(21)19-14(22)18-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,20)(H,16,17)(H2,18,19,21,22)
• InChIKey: UGGSKTXHCDQTDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.637277
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.9060484
• LogD (pH = 7.4): -0.8261317
• Log P: -0.65316796
• 摩尔折射率: 80.5299 cm^3
• 极化性: 30.055328 Å^3
• 极化表面积: 112.22 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: 4
• 质子供体: 4
• Log P: -1.09
• LOG S: -1.81
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 7