N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 375616
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(n[nH]1)C(C)(C)C)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1[nH]nc(c1)C(C)(C)C)c1ccncc1
• InChI: InChI=1S/C19H22N8/c1-19(2,3)15-9-13(25-26-15)10-21-17-14-11-22-27(4)18(14)24-16(23-17)12-5-7-20-8-6-12/h5-9,11H,10H2,1-4H3,(H,25,26)(H,21,23,24)
• InChIKey: QLIRTRWXYHLTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.41746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0214272
• LogD (pH = 7.4): 3.024056
• Log P: 3.0240896
• 摩尔折射率: 128.1389 cm^3
• 极化性: 39.994827 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.91
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5