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

• ChemBase编号: 480222
• 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(C(Cc1nccc(c1)C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C17H24N4O3/c1-5-24-16(22)15-14(19-17(23)20-15)10-21(4)12(3)9-13-8-11(2)6-7-18-13/h6-8,12H,5,9-10H2,1-4H3,(H2,19,20,23)
• InChIKey: WQOYMGTXQYCOKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.874112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38246953
• LogD (pH = 7.4): 1.2604218
• Log P: 1.4461588
• 摩尔折射率: 92.3501 cm^3
• 极化性: 35.058426 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.13
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 8