4-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 615486
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: c12nc(nc(c1cnn2C)NC1CC(=O)Nc2c1cccc2)c1ccncc1
• Canonical SMILES: O=C1CC(Nc2nc(nc3c2cnn3C)c2ccncc2)c2c(N1)cccc2
• InChI: InChI=1S/C20H17N7O/c1-27-20-14(11-22-27)19(25-18(26-20)12-6-8-21-9-7-12)24-16-10-17(28)23-15-5-3-2-4-13(15)16/h2-9,11,16H,10H2,1H3,(H,23,28)(H,24,25,26)
• InChIKey: PSGVEANQVPRLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.598682
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1605256
• LogD (pH = 7.4): 2.1625955
• Log P: 2.1626222
• 摩尔折射率: 128.9536 cm^3
• 极化性: 40.050476 Å^3
• 极化表面积: 97.62 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: 2
• Log P: 0.38
• LOG S: -2.23
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 3