1-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 377728
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12c(c(nc(n1)CCC)NCc1nc(n[nH]1)c1ccccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2[nH]nc(n2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H20N8/c1-3-7-14-21-17(13-10-20-26(2)18(13)23-14)19-11-15-22-16(25-24-15)12-8-5-4-6-9-12/h4-6,8-10H,3,7,11H2,1-2H3,(H,19,21,23)(H,22,24,25)
• InChIKey: OXOAIXGKKVPSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.053918
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3873894
• LogD (pH = 7.4): 3.429475
• Log P: 3.5157268
• 摩尔折射率: 124.4778 cm^3
• 极化性: 38.16859 Å^3
• 极化表面积: 97.2 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: 2.56
• LOG S: -3.93
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6