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

• ChemBase编号: 714337
• 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(c1C)C)ccc(c2)C)c1ncccn1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCc1onc(n1)c1ncccn1)c(c(n2)C)C
• InChI: InChI=1S/C20H18N6O2/c1-11-5-6-15-14(9-11)17(12(2)13(3)24-15)20(27)23-10-16-25-19(26-28-16)18-21-7-4-8-22-18/h4-9H,10H2,1-3H3,(H,23,27)
• InChIKey: AOWKHGDUBMSFEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.004641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1690352
• LogD (pH = 7.4): 3.1817105
• Log P: 3.1818748
• 摩尔折射率: 125.5343 cm^3
• 极化性: 39.45718 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: 2.33
• LOG S: -3.92
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 4