6-fluoro-8-(trimethylpyrimidin-4-yl)quinoline

• ChemBase编号: 359418
• 分子式: C16H14FN3
• 平均质量: 267.3008632
• 单一同位素质量: 267.11717568
• SMILES: c1(c2c3c(cc(c2)F)cccn3)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)c1cc(F)cc2c1nccc2)C
• InChI: InChI=1S/C16H14FN3/c1-9-10(2)19-11(3)20-15(9)14-8-13(17)7-12-5-4-6-18-16(12)14/h4-8H,1-3H3
• InChIKey: OUESKTPOQSJTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-8-(trimethylpyrimidin-4-yl)quinoline
• IUPAC传统名: 6-fluoro-8-(trimethylpyrimidin-4-yl)quinoline
• 别名: 6-fluoro-8-(2,5,6-trimethylpyrimidin-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5983632
• LogD (pH = 7.4): 3.6004844
• Log P: 3.6005116
• 摩尔折射率: 75.8813 cm^3
• 极化性: 31.087105 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.8
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1