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

• ChemBase编号: 851458
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(no1)c1cnccc1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1onc(n1)c1cccnc1)C(C)(C)C
• InChI: InChI=1S/C18H20N8O/c1-18(2,3)17-23-15(12-9-21-26(4)16(12)24-17)20-10-13-22-14(25-27-13)11-6-5-7-19-8-11/h5-9H,10H2,1-4H3,(H,20,23,24)
• InChIKey: XWKQBBXCNLPWIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.358477
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1384995
• LogD (pH = 7.4): 3.144289
• Log P: 3.1443634
• 摩尔折射率: 124.55 cm^3
• 极化性: 38.316547 Å^3
• 极化表面积: 107.44 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: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.75
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5