7-fluoro-3-[1-methyl-6-oxo-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 777117
• 分子式: C21H16FN5O2
• 平均质量: 389.3824432
• 单一同位素质量: 389.128803
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: O=C1CC(c2cc3ccc(cc3[nH]c2=O)F)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C21H16FN5O2/c1-27-20-18(19(26-27)15-4-2-3-7-23-15)13(10-17(28)25-20)14-8-11-5-6-12(22)9-16(11)24-21(14)29/h2-9,13H,10H2,1H3,(H,24,29)(H,25,28)
• InChIKey: CTJIKNZJPLSETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[1-methyl-6-oxo-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-[1-methyl-6-oxo-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-quinolin-2-one
• 别名: 7-fluoro-3-(1-methyl-6-oxo-3-pyridin-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.858266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.304559
• LogD (pH = 7.4): 2.3045726
• Log P: 2.3045743
• 摩尔折射率: 117.975 cm^3
• 极化性: 40.032234 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 1.11
• LOG S: -2.99
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 2