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

• ChemBase编号: 819599
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12nc(nc(c1cnn2C)NC1CC(=O)Nc2c1cccc2)C1CCCC1
• Canonical SMILES: O=C1CC(Nc2nc(nc3c2cnn3C)C2CCCC2)c2c(N1)cccc2
• InChI: InChI=1S/C20H22N6O/c1-26-20-14(11-21-26)19(24-18(25-20)12-6-2-3-7-12)23-16-10-17(27)22-15-9-5-4-8-13(15)16/h4-5,8-9,11-12,16H,2-3,6-7,10H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: SKTDWSYUVRYDIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.598996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.108619
• LogD (pH = 7.4): 3.1087239
• Log P: 3.1087253
• 摩尔折射率: 116.925 cm^3
• 极化性: 39.074177 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: 2.26
• LOG S: -4.42
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3