ethyl 5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 647456
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c([nH]c(=O)[nH]1)CN(Cc1ncccc1)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C17H24N4O3/c1-4-24-16(22)15-14(19-17(23)20-15)11-21(9-12(2)3)10-13-7-5-6-8-18-13/h5-8,12H,4,9-11H2,1-3H3,(H2,19,20,23)
• InChIKey: IWAQARKDOZGZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.849889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8250634
• LogD (pH = 7.4): 1.6443474
• Log P: 1.6922717
• 摩尔折射率: 91.9349 cm^3
• 极化性: 35.207706 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.41
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 9