5-fluoro-8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]quinoline

• ChemBase编号: 318083
• 分子式: C17H14F2N4
• 平均质量: 312.3166664
• 单一同位素质量: 312.11865291
• SMILES: n1c(c2c3c(c(cc2)F)cccn3)ncc(c1N1CCCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)c1ccc(c2c1nccc2)F
• InChI: InChI=1S/C17H14F2N4/c18-13-6-5-12(15-11(13)4-3-7-20-15)16-21-10-14(19)17(22-16)23-8-1-2-9-23/h3-7,10H,1-2,8-9H2
• InChIKey: GKXKGQLNTJLIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]quinoline
• IUPAC传统名: 5-fluoro-8-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]quinoline
• 别名: 5-fluoro-8-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.04637
• LogD (pH = 7.4): 4.0500255
• Log P: 4.050072
• 摩尔折射率: 94.7706 cm^3
• 极化性: 32.51847 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.48
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2