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

• ChemBase编号: 529949
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c12c(c(nc(n2)C)NCc2nc(n[nH]2)c2ccccc2)c(nn1C)C
• Canonical SMILES: Cc1nc(NCc2[nH]nc(n2)c2ccccc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H18N8/c1-10-14-16(19-11(2)20-17(14)25(3)24-10)18-9-13-21-15(23-22-13)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,18,19,20)(H,21,22,23)
• InChIKey: STBCBBNSELAMRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.053504
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6457767
• LogD (pH = 7.4): 2.562848
• Log P: 2.6472454
• 摩尔折射率: 119.8414 cm^3
• 极化性: 36.247017 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.31
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4