5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-8-methylquinoline

• ChemBase编号: 666681
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c1(N2CCN(Cc3c4c(nccc4)c(cc3)C)CC2)ncc(cn1)F
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C19H20FN5/c1-14-4-5-15(17-3-2-6-21-18(14)17)13-24-7-9-25(10-8-24)19-22-11-16(20)12-23-19/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: SAYGNAGQWPSZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-8-methylquinoline
• IUPAC传统名: 5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-8-methylquinoline
• 别名: 5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-8-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0179175
• LogD (pH = 7.4): 2.7305772
• Log P: 3.221936
• 摩尔折射率: 96.9385 cm^3
• 极化性: 37.30486 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: 2.16
• LOG S: -2.5
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3