N-ethyl-8-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 408837
• 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)C)CC)c2c(nc(c1)c1cncnc1)c(ccc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cncnc1)Cc1noc(n1)C
• InChI: InChI=1S/C21H20N6O2/c1-4-27(11-19-24-14(3)29-26-19)21(28)17-8-18(15-9-22-12-23-10-15)25-20-13(2)6-5-7-16(17)20/h5-10,12H,4,11H2,1-3H3
• InChIKey: WWEXRLKXSPDERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-8-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-8-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.480819
• LogD (pH = 7.4): 2.4808562
• Log P: 2.4808567
• 摩尔折射率: 109.2495 cm^3
• 极化性: 42.698254 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

Provided by Chembridge

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