7-fluoro-2-methyl-4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}quinoline

• ChemBase编号: 852091
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c1(N2CCN(Cc3c4c(nc(c3)C)cc(cc4)F)CC2)ncccn1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H20FN5/c1-14-11-15(17-4-3-16(20)12-18(17)23-14)13-24-7-9-25(10-8-24)19-21-5-2-6-22-19/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: KPABKTVVVKQLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}quinoline
• 别名: 7-fluoro-2-methyl-4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7506567
• LogD (pH = 7.4): 2.427196
• Log P: 2.8398848
• 摩尔折射率: 96.4888 cm^3
• 极化性: 37.300232 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.58
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3