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

• ChemBase编号: 469974
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(on1)C1OCCC1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1noc(n1)C1CCCO1)c1ccncc1
• InChI: InChI=1S/C18H18N8O2/c1-26-17-12(9-21-26)16(23-15(24-17)11-4-6-19-7-5-11)20-10-14-22-18(28-25-14)13-3-2-8-27-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,20,23,24)
• InChIKey: HCFPFLXWYXCQJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.459701
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6869361
• LogD (pH = 7.4): 1.6890066
• Log P: 1.689033
• 摩尔折射率: 124.5873 cm^3
• 极化性: 38.37754 Å^3
• 极化表面积: 116.67 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: 8
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.29
• 极化表面积: 116.67 Å^2
• 可自由旋转的化学键: 5