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

• ChemBase编号: 448780
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c12c(c(nc(n1)CC)NC1CC(=O)Nc3c1cccc3)cnn2C
• Canonical SMILES: CCc1nc(NC2CC(=O)Nc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H18N6O/c1-3-14-21-16(11-9-18-23(2)17(11)22-14)20-13-8-15(24)19-12-7-5-4-6-10(12)13/h4-7,9,13H,3,8H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: STRYCQNMOHNPPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.599048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0672474
• LogD (pH = 7.4): 2.2000322
• Log P: 2.2020197
• 摩尔折射率: 104.9507 cm^3
• 极化性: 34.281033 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.65
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3