N-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 360512
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c12nc(nc(c1cnn2C)NC1CN2CCC1CC2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CN2CCC1CC2)c1ccncc1
• InChI: InChI=1S/C18H21N7/c1-24-18-14(10-20-24)17(21-15-11-25-8-4-12(15)5-9-25)22-16(23-18)13-2-6-19-7-3-13/h2-3,6-7,10,12,15H,4-5,8-9,11H2,1H3,(H,21,22,23)
• InChIKey: GWQFGXKQNSYHGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.41204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4686399
• LogD (pH = 7.4): 0.30572528
• Log P: 1.48884
• 摩尔折射率: 119.6378 cm^3
• 极化性: 37.430817 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.13
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3