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

• ChemBase编号: 506673
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c12nc(nc(c1cnn2C)NCC(c1ncccc1)N(C)C)c1cnccc1
• Canonical SMILES: CN(C(c1ccccn1)CNc1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C20H22N8/c1-27(2)17(16-8-4-5-10-22-16)13-23-19-15-12-24-28(3)20(15)26-18(25-19)14-7-6-9-21-11-14/h4-12,17H,13H2,1-3H3,(H,23,25,26)
• InChIKey: CQNVKHJYCKECNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.824537
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.24981414
• LogD (pH = 7.4): 1.7515982
• Log P: 1.9659712
• 摩尔折射率: 131.3654 cm^3
• 极化性: 42.063633 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: 0.06
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6