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

• ChemBase编号: 588121
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: c1(nc(on1)CNc1c2c(nc(n1)C1CCCC1)n(nc2)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H20N8O2/c1-17-16(25)14-20-11(26-23-14)8-18-13-10-7-19-24(2)15(10)22-12(21-13)9-5-3-4-6-9/h7,9H,3-6,8H2,1-2H3,(H,17,25)(H,18,21,22)
• InChIKey: KEDCQTYEEXCEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(6-cyclopentyl-1-methyl-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: 12.635042
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5144656
• LogD (pH = 7.4): 1.5145619
• Log P: 1.5145655
• 摩尔折射率: 107.8306 cm^3
• 极化性: 34.829792 Å^3
• 极化表面积: 123.65 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: 2
• Log P: 0.49
• LOG S: -2.22
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 5