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

• ChemBase编号: 342004
• 分子式: C18H17FN6O
• 平均质量: 352.3655832
• 单一同位素质量: 352.14478741
• SMILES: c12c(c(nc(n1)CC)NCc1c(=O)[nH]c3c(c1)ccc(c3)F)cnn2C
• Canonical SMILES: CCc1nc(NCc2cc3ccc(cc3[nH]c2=O)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H17FN6O/c1-3-15-23-16(13-9-21-25(2)17(13)24-15)20-8-11-6-10-4-5-12(19)7-14(10)22-18(11)26/h4-7,9H,3,8H2,1-2H3,(H,22,26)(H,20,23,24)
• InChIKey: IRAJVSJEKXIOAZ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.5548172
• LogD (pH = 7.4): 2.6967866
• Log P: 2.6989362
• 摩尔折射率: 111.0307 cm^3
• 极化性: 35.639744 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.8
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4