6-ethyl-N,N-dimethyl-2-[2-(2-methylpropyl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 767798
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)CC(C)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnc(nc1)CC(C)C)C(=O)N(C)C
• InChI: InChI=1S/C22H26N4O/c1-6-15-7-8-19-17(10-15)18(22(27)26(4)5)11-20(25-19)16-12-23-21(24-13-16)9-14(2)3/h7-8,10-14H,6,9H2,1-5H3
• InChIKey: AWVXQICXJGVAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,N-dimethyl-2-[2-(2-methylpropyl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N,N-dimethyl-2-[2-(2-methylpropyl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-(2-isobutylpyrimidin-5-yl)-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2989373
• LogD (pH = 7.4): 4.299037
• Log P: 4.2990384
• 摩尔折射率: 108.3227 cm^3
• 极化性: 43.591213 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.92
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5