7-fluoro-3-[({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 771577
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c12c(c(nc(n1)CCC)NCc1c(=O)[nH]c3c(c1)ccc(c3)F)cnn2C
• Canonical SMILES: CCCc1nc(NCc2cc3ccc(cc3[nH]c2=O)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H19FN6O/c1-3-4-16-24-17(14-10-22-26(2)18(14)25-16)21-9-12-7-11-5-6-13(20)8-15(11)23-19(12)27/h5-8,10H,3-4,9H2,1-2H3,(H,23,27)(H,21,24,25)
• InChIKey: FXAHPCJMLFSJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-[({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.095561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.98495
• LogD (pH = 7.4): 3.117197
• Log P: 3.1191754
• 摩尔折射率: 115.6317 cm^3
• 极化性: 37.474236 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.55
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5