N-methyl-5-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 675004
• 分子式: C16H15N9O2
• 平均质量: 365.3494
• 单一同位素质量: 365.13487077
• SMILES: c1(nc(on1)CNc1c2c(nc(n1)c1cnccc1)n(nc2)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C16H15N9O2/c1-17-16(26)14-21-11(27-24-14)8-19-13-10-7-20-25(2)15(10)23-12(22-13)9-4-3-5-18-6-9/h3-7H,8H2,1-2H3,(H,17,26)(H,19,22,23)
• InChIKey: ZEFWZANUGKJTQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.634659
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.56026334
• LogD (pH = 7.4): 0.56835574
• Log P: 0.56846243
• 摩尔折射率: 119.8592 cm^3
• 极化性: 35.781452 Å^3
• 极化表面积: 136.54 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: 2
• Log P: -1.2
• LOG S: -2.15
• 极化表面积: 136.54 Å^2
• 可自由旋转的化学键: 5