6-tert-butyl-1-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 479827
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(on1)c1sccc1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1noc(n1)c1cccs1)C(C)(C)C
• InChI: InChI=1S/C17H19N7OS/c1-17(2,3)16-21-13(10-8-19-24(4)14(10)22-16)18-9-12-20-15(25-23-12)11-6-5-7-26-11/h5-8H,9H2,1-4H3,(H,18,21,22)
• InChIKey: PRJWFSTZGQIQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.595307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0176725
• LogD (pH = 7.4): 4.0177603
• Log P: 4.017761
• 摩尔折射率: 123.471 cm^3
• 极化性: 37.907963 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.1
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5