ethyl 5-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 616917
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(c([nH]c(=O)[nH]1)CN1CCN(c2nc(ncc2C)C)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C17H24N6O3/c1-4-26-16(24)14-13(20-17(25)21-14)10-22-5-7-23(8-6-22)15-11(2)9-18-12(3)19-15/h9H,4-8,10H2,1-3H3,(H2,20,21,25)
• InChIKey: UALIMDDMLGXZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-{[4-(2,5-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.850977
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2497241
• LogD (pH = 7.4): 2.1446424
• Log P: 2.1851285
• 摩尔折射率: 99.4492 cm^3
• 极化性: 36.465763 Å^3
• 极化表面积: 99.69 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: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.97
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 6