1-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 428038
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12nc(nc(c1cnn2C)NCc1n(cnc1)CC(C)C)c1ccncc1
• Canonical SMILES: CC(Cn1cncc1CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C19H22N8/c1-13(2)11-27-12-21-8-15(27)9-22-18-16-10-23-26(3)19(16)25-17(24-18)14-4-6-20-7-5-14/h4-8,10,12-13H,9,11H2,1-3H3,(H,22,24,25)
• InChIKey: NPCMAYPIHJOIQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.645306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.442254
• LogD (pH = 7.4): 1.978439
• Log P: 2.0143673
• 摩尔折射率: 127.7533 cm^3
• 极化性: 40.001175 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -3.86
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6