1-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 682346
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12c(c(nc(n1)CCC)NC(Cn1nccc1)c1ccccc1)cnn2C
• Canonical SMILES: CCCc1nc(NC(c2ccccc2)Cn2cccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H23N7/c1-3-8-18-24-19(16-13-22-26(2)20(16)25-18)23-17(14-27-12-7-11-21-27)15-9-5-4-6-10-15/h4-7,9-13,17H,3,8,14H2,1-2H3,(H,23,24,25)
• InChIKey: MWITUXYYSXJDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.9935665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.400185
• LogD (pH = 7.4): 3.521067
• Log P: 3.52285
• 摩尔折射率: 129.5408 cm^3
• 极化性: 40.133064 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.82
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7