3-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 851629
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: n12c(nc(cc1NCc1c(=O)[nH]c3c(c1)ccc(c3)F)C)cc(n2)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C18H16FN5O/c1-10-5-16(24-17(21-10)6-11(2)23-24)20-9-13-7-12-3-4-14(19)8-15(12)22-18(13)25/h3-8,20H,9H2,1-2H3,(H,22,25)
• InChIKey: HTOVPTQGIPWWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-7-fluoro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.095631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8505975
• LogD (pH = 7.4): 1.8509771
• Log P: 1.8509828
• 摩尔折射率: 105.7698 cm^3
• 极化性: 33.99306 Å^3
• 极化表面积: 71.32 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: 2
• Log P: 3.13
• LOG S: -4.33
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3