4-(5-fluoroquinolin-8-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 365046
• 分子式: C18H19FN6
• 平均质量: 338.3820632
• 单一同位素质量: 338.16552286
• SMILES: n1c(cc(c2c3c(c(cc2)F)cccn3)nc1N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccc(c2c1nccc2)F
• InChI: InChI=1S/C18H19FN6/c1-24-7-9-25(10-8-24)16-11-15(22-18(20)23-16)13-4-5-14(19)12-3-2-6-21-17(12)13/h2-6,11H,7-10H2,1H3,(H2,20,22,23)
• InChIKey: FCBICDZYIYJKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoroquinolin-8-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-fluoroquinolin-8-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(5-fluoroquinolin-8-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.673561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12729697
• LogD (pH = 7.4): 2.3822768
• Log P: 2.7826488
• 摩尔折射率: 97.0628 cm^3
• 极化性: 38.04897 Å^3
• 极化表面积: 71.17 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.73
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 2