3-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-(thiophen-2-ylmethyl)propan-1-ol

• ChemBase编号: 661314
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c12nc(nc(c1cnn2C)NCC(Cc1sccc1)CO)C(C)C
• Canonical SMILES: OCC(Cc1cccs1)CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H23N5OS/c1-11(2)15-20-16(14-9-19-22(3)17(14)21-15)18-8-12(10-23)7-13-5-4-6-24-13/h4-6,9,11-12,23H,7-8,10H2,1-3H3,(H,18,20,21)
• InChIKey: SNKRKBMUIAQJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-(thiophen-2-ylmethyl)propan-1-ol
• IUPAC传统名: 3-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-(thiophen-2-ylmethyl)propan-1-ol
• 别名: 3-[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-(2-thienylmethyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.418557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0662365
• LogD (pH = 7.4): 3.066382
• Log P: 3.0663838
• 摩尔折射率: 109.5531 cm^3
• 极化性: 36.695587 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.28
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7