N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 680299
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(C(=O)N(Cc2nc(on2)CC)C)cc(nc2c1cccc2)c1cnc(nc1)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1cc(nc2c1cccc2)c1cnc(nc1)C)C
• InChI: InChI=1S/C21H20N6O2/c1-4-20-25-19(26-29-20)12-27(3)21(28)16-9-18(14-10-22-13(2)23-11-14)24-17-8-6-5-7-15(16)17/h5-11H,4,12H2,1-3H3
• InChIKey: SPWCFMCKLKDYSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.697144 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8803062
• LogD (pH = 7.4): 2.8804307
• Log P: 2.8804324
• 摩尔折射率: 108.711 cm^3

Provided by Chembridge

• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.28