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

• ChemBase编号: 320654
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(no1)c1ncccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1onc(n1)c1ccccn1)C1CCCC1
• InChI: InChI=1S/C19H20N8O/c1-27-19-13(10-22-27)17(24-16(25-19)12-6-2-3-7-12)21-11-15-23-18(26-28-15)14-8-4-5-9-20-14/h4-5,8-10,12H,2-3,6-7,11H2,1H3,(H,21,24,25)
• InChIKey: ZQQDQJQKUZMIJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368955
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3115003
• LogD (pH = 7.4): 3.311605
• Log P: 3.3116064
• 摩尔折射率: 127.0768 cm^3
• 极化性: 39.439617 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: 2.08
• LOG S: -4.0
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5