8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoroquinoline

• ChemBase编号: 752537
• 分子式: C19H19FN4
• 平均质量: 322.3793632
• 单一同位素质量: 322.15937485
• SMILES: c1(nc(c2c3c(c(cc2)F)cccn3)cc(n1)CC)N1CCCC1
• Canonical SMILES: CCc1nc(nc(c1)c1ccc(c2c1nccc2)F)N1CCCC1
• InChI: InChI=1S/C19H19FN4/c1-2-13-12-17(23-19(22-13)24-10-3-4-11-24)15-7-8-16(20)14-6-5-9-21-18(14)15/h5-9,12H,2-4,10-11H2,1H3
• InChIKey: LQNGFHHGWOLDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoroquinoline
• IUPAC传统名: 8-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-5-fluoroquinoline
• 别名: 8-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-fluoroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3958497
• LogD (pH = 7.4): 4.40755
• Log P: 4.407701
• 摩尔折射率: 92.7582 cm^3
• 极化性: 37.167637 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.62
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3