4-{4-[(6-fluoroquinolin-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 636660
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: n1c(N2CCN(Cc3nc4c(cc(cc4)F)cc3)CC2)cc(nc1N)C
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H21FN6/c1-13-10-18(24-19(21)22-13)26-8-6-25(7-9-26)12-16-4-2-14-11-15(20)3-5-17(14)23-16/h2-5,10-11H,6-9,12H2,1H3,(H2,21,22,24)
• InChIKey: GNSMHBGIIPYNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(6-fluoroquinolin-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(6-fluoroquinolin-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(6-fluoroquinolin-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10945561
• LogD (pH = 7.4): 1.9537327
• Log P: 2.6868882
• 摩尔折射率: 100.9805 cm^3
• 极化性: 38.435005 Å^3
• 极化表面积: 71.17 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: 1
• Log P: 2.07
• LOG S: -2.53
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3