1-methyl-6-(quinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 482958
• 分子式: C15H12N6
• 平均质量: 276.29598
• 单一同位素质量: 276.11234441
• SMILES: c12nc(nc(c1cnn2C)N)c1cc2c(nc1)cccc2
• Canonical SMILES: Cn1ncc2c1nc(nc2N)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C15H12N6/c1-21-15-11(8-18-21)13(16)19-14(20-15)10-6-9-4-2-3-5-12(9)17-7-10/h2-8H,1H3,(H2,16,19,20)
• InChIKey: XKTMMEUKPLDQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(quinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-(quinolin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-quinolin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1876218
• LogD (pH = 7.4): 2.1898367
• Log P: 2.189865
• 摩尔折射率: 102.2523 cm^3
• 极化性: 32.022484 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -3.02
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 1