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

• ChemBase编号: 413629
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(nc(on1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)c1ncccn1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C19H16N6O2/c1-11-4-5-15-13(8-11)14(9-12(2)23-15)19(26)22-10-16-24-18(25-27-16)17-20-6-3-7-21-17/h3-9H,10H2,1-2H3,(H,22,26)
• InChIKey: BCXVIGVVPJCASD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6765952
• LogD (pH = 7.4): 2.6819985
• Log P: 2.6820679
• 摩尔折射率: 120.4931 cm^3
• 极化性: 37.695282 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 4