N-cyclohexyl-N-ethyl-7-methyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 717153
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(c1c2c(nc(c1)c1cncnc1)cc(cc2)C)N(C1CCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)C)c1cncnc1)C1CCCCC1
• InChI: InChI=1S/C23H26N4O/c1-3-27(18-7-5-4-6-8-18)23(28)20-12-21(17-13-24-15-25-14-17)26-22-11-16(2)9-10-19(20)22/h9-15,18H,3-8H2,1-2H3
• InChIKey: GKDADTZQSROHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-ethyl-7-methyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-ethyl-7-methyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-cyclohexyl-N-ethyl-7-methyl-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.207876
• LogD (pH = 7.4): 4.2079573
• Log P: 4.207958
• 摩尔折射率: 111.0836 cm^3
• 极化性: 44.78012 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.07
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4