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

• ChemBase编号: 504059
• 分子式: C17H17N9O2
• 平均质量: 379.37598
• 单一同位素质量: 379.15052083
• SMILES: c12c(c(nc(n1)c1ncccc1)NCc1nc(no1)C(=O)NC)c(nn2C)C
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C17H17N9O2/c1-9-12-14(20-8-11-21-15(25-28-11)17(27)18-2)22-13(10-6-4-5-7-19-10)23-16(12)26(3)24-9/h4-7H,8H2,1-3H3,(H,18,27)(H,20,22,23)
• InChIKey: FHSBAIOFZCACTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.633974
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1561692
• LogD (pH = 7.4): 1.1562994
• Log P: 1.1563034
• 摩尔折射率: 124.0787 cm^3
• 极化性: 37.54227 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: -0.74
• LOG S: -2.64
• 极化表面积: 136.54 Å^2
• 可自由旋转的化学键: 5