4-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 388142
• 分子式: C18H19N9
• 平均质量: 361.40376
• 单一同位素质量: 361.17634165
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC(n2nnc(c2)c2ccccc2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)n2nnc(c2)c2ccccc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C18H19N9/c19-18-21-16-14(10-20-24-16)17(22-18)26-8-6-13(7-9-26)27-11-15(23-25-27)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H3,19,20,21,22,24)
• InChIKey: LPWBVRVOBKTMEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.619344
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2716603
• LogD (pH = 7.4): 1.6048768
• Log P: 2.1825633
• 摩尔折射率: 115.6241 cm^3
• 极化性: 39.33961 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.83
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 3