4-[4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 490684
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: n1c(N2CCN(C(=O)c3nc4c(F)cccc4cc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H19FN6O/c1-12-11-16(24-19(21)22-12)25-7-9-26(10-8-25)18(27)15-6-5-13-3-2-4-14(20)17(13)23-15/h2-6,11H,7-10H2,1H3,(H2,21,22,24)
• InChIKey: QSXFRPWVZFXCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(8-fluoro-2-quinolinyl)carbonyl]-1-piperazinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50984776
• LogD (pH = 7.4): 1.6572859
• Log P: 2.3478622
• 摩尔折射率: 101.4598 cm^3
• 极化性: 37.935555 Å^3
• 极化表面积: 88.24 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: 0.85
• LOG S: -2.6
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2