2-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 692306
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(C(Cc1ncccc1)C)C
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N(C(Cc1ccccn1)C)C
• InChI: InChI=1S/C14H18N4O3/c1-10(7-11-5-3-4-6-15-11)17(2)13(20)9-18-8-12(19)16-14(18)21/h3-6,10H,7-9H2,1-2H3,(H,16,19,21)
• InChIKey: BVGIXGHCBGNJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]acetamide
• 别名: 2-(2,4-dioxo-1-imidazolidinyl)-N-methyl-N-[1-methyl-2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.617748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90958035
• LogD (pH = 7.4): -0.8694582
• Log P: -0.8662912
• 摩尔折射率: 74.6947 cm^3
• 极化性: 28.965048 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -1.46
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5