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

• ChemBase编号: 671191
• 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)CC(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C14H19N5O3/c1-9-3-4-11(17-8-9)15-5-2-6-16-12(20)7-10-13(21)19-14(22)18-10/h3-4,8,10H,2,5-7H2,1H3,(H,15,17)(H,16,20)(H2,18,19,21,22)
• InChIKey: HQOCZALDUMZZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.628581
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.1011755
• LogD (pH = 7.4): -1.0314268
• Log P: -0.88186944
• 摩尔折射率: 80.6403 cm^3
• 极化性: 30.054565 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: -0.94
• LOG S: -1.93
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 7