2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 628503
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(n2cncc2)nccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C16H18N6O3/c1-20-12(15(24)21(2)16(20)25)8-13(23)19-9-11-4-3-5-18-14(11)22-7-6-17-10-22/h3-7,10,12H,8-9H2,1-2H3,(H,19,23)
• InChIKey: BQTGSHAHGZQPSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.15376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2457805
• LogD (pH = 7.4): -0.8186303
• Log P: -0.79475987
• 摩尔折射率: 98.8053 cm^3
• 极化性: 33.565002 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: -2.53
• LOG S: -0.85
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5