6-ethyl-2-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 422451
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(nc(on1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)c1ncccn1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C20H18N6O2/c1-3-13-5-6-16-14(10-13)15(9-12(2)24-16)20(27)23-11-17-25-19(26-28-17)18-21-7-4-8-22-18/h4-10H,3,11H2,1-2H3,(H,23,27)
• InChIKey: OJHPMJYNFAHPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.1022396
• Log P: 3.102307
• 摩尔折射率: 125.0941 cm^3
• 极化性: 39.53341 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.681283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0969925

Provided by Chembridge

• Log P: 2.4
• LOG S: -3.98
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1