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

• ChemBase编号: 695727
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c12c(c(nc(n2)C)NC2CC(=O)Nc3c2cccc3)c(nn1C)C
• Canonical SMILES: O=C1CC(Nc2nc(C)nc3c2c(C)nn3C)c2c(N1)cccc2
• InChI: InChI=1S/C17H18N6O/c1-9-15-16(18-10(2)19-17(15)23(3)22-9)21-13-8-14(24)20-12-7-5-4-6-11(12)13/h4-7,13H,8H2,1-3H3,(H,20,24)(H,18,19,21)
• InChIKey: YERMSZOVUQPWPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.598947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6195477
• LogD (pH = 7.4): 1.7518001
• Log P: 1.7537777
• 摩尔折射率: 104.9153 cm^3
• 极化性: 34.202137 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.59
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 2