4-(azocane-1-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 737702
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CCCCCCC2)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cncnc1)N1CCCCCCC1
• InChI: InChI=1S/C23H26N4O/c1-16-8-9-19-20(23(28)27-10-6-4-3-5-7-11-27)12-21(26-22(19)17(16)2)18-13-24-15-25-14-18/h8-9,12-15H,3-7,10-11H2,1-2H3
• InChIKey: RDYWFZFOZCIMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocane-1-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 4-(azocane-1-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• 别名: 4-(azocan-1-ylcarbonyl)-7,8-dimethyl-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.304724
• LogD (pH = 7.4): 4.3048034
• Log P: 4.3048043
• 摩尔折射率: 111.706 cm^3
• 极化性: 44.699066 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.25
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2