2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-6-fluoro-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 469686
• 分子式: C21H19FN6O
• 平均质量: 390.4135632
• 单一同位素质量: 390.16043748
• SMILES: c1(n2ncc(c2)c2nc3c(c(C(=O)N(C)C)c2)cc(cc3)F)nc(cc(n1)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)c1nc(C)cc(n1)C)C(=O)N(C)C
• InChI: InChI=1S/C21H19FN6O/c1-12-7-13(2)25-21(24-12)28-11-14(10-23-28)19-9-17(20(29)27(3)4)16-8-15(22)5-6-18(16)26-19/h5-11H,1-4H3
• InChIKey: BPBMUNNKSBTYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-6-fluoro-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[1-(4,6-dimethylpyrimidin-2-yl)pyrazol-4-yl]-6-fluoro-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-6-fluoro-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7084892
• LogD (pH = 7.4): 2.708505
• Log P: 2.708505
• 摩尔折射率: 107.9867 cm^3
• 极化性: 42.22122 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.34
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3