N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 554913
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c12nc(nc(c1cnn2C)NC1Cc2c(C1)cccc2)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1Cc2c(C1)cccc2)c1cccnc1
• InChI: InChI=1S/C20H18N6/c1-26-20-17(12-22-26)19(24-18(25-20)15-7-4-8-21-11-15)23-16-9-13-5-2-3-6-14(13)10-16/h2-8,11-12,16H,9-10H2,1H3,(H,23,24,25)
• InChIKey: LLZLORVUJWCLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.85864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2237437
• LogD (pH = 7.4): 3.2318416
• Log P: 3.231946
• 摩尔折射率: 124.0149 cm^3
• 极化性: 38.71865 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.32
• LOG S: -3.68
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3