N-[2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyridine-3-carboxamide

• ChemBase编号: 344605
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12nc(nc(c1cnn2C)NCCNC(=O)c1cnccc1)C(C)(C)C
• Canonical SMILES: O=C(c1cccnc1)NCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H23N7O/c1-18(2,3)17-23-14(13-11-22-25(4)15(13)24-17)20-8-9-21-16(26)12-6-5-7-19-10-12/h5-7,10-11H,8-9H2,1-4H3,(H,21,26)(H,20,23,24)
• InChIKey: UVHJFMYWLDTEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyridine-3-carboxamide
• 别名: N-{2-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.829852
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8741615
• LogD (pH = 7.4): 1.8793342
• Log P: 1.8794007
• 摩尔折射率: 112.6473 cm^3
• 极化性: 37.59939 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6