5-fluoro-3,8-dimethyl-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]quinoline

• ChemBase编号: 617793
• 分子式: C20H22FN5
• 平均质量: 351.4205832
• 单一同位素质量: 351.18592395
• SMILES: n1c(N2CCN(Cc3cncnc3)CC2)c(cc2c1c(ccc2F)C)C
• Canonical SMILES: Cc1cc2c(F)ccc(c2nc1N1CCN(CC1)Cc1cncnc1)C
• InChI: InChI=1S/C20H22FN5/c1-14-3-4-18(21)17-9-15(2)20(24-19(14)17)26-7-5-25(6-8-26)12-16-10-22-13-23-11-16/h3-4,9-11,13H,5-8,12H2,1-2H3
• InChIKey: PMWBRDCGRDYKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3,8-dimethyl-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]quinoline
• IUPAC传统名: 5-fluoro-3,8-dimethyl-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]quinoline
• 别名: 5-fluoro-3,8-dimethyl-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3284469
• LogD (pH = 7.4): 3.5652068
• Log P: 3.6510289
• 摩尔折射率: 102.3472 cm^3
• 极化性: 39.064 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: 2.5
• LOG S: -2.89
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3