N-ethyl-7,8-dimethyl-N-(propan-2-yl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 822242
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N(C(C)C)CC)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1)C(C)C
• InChI: InChI=1S/C21H24N4O/c1-6-25(13(2)3)21(26)18-9-19(16-10-22-12-23-11-16)24-20-15(5)14(4)7-8-17(18)20/h7-13H,6H2,1-5H3
• InChIKey: PUSLTYHXFONDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7,8-dimethyl-N-(propan-2-yl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-isopropyl-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-N-isopropyl-7,8-dimethyl-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 极化性: 41.74668 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6954124
• LogD (pH = 7.4): 3.6954908
• Log P: 3.695492
• 摩尔折射率: 104.278 cm^3

Provided by Chembridge

• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.25