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

• ChemBase编号: 515023
• 分子式: C13H16N8
• 平均质量: 284.31974
• 单一同位素质量: 284.14979255
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)c2ncc[nH]2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C13H16N8/c14-13-18-11-9(6-17-20-11)12(19-13)21-5-1-2-8(7-21)10-15-3-4-16-10/h3-4,6,8H,1-2,5,7H2,(H,15,16)(H3,14,17,18,19,20)
• InChIKey: RNGGUHGORYFERS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.600081
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1514469
• LogD (pH = 7.4): -0.006433808
• Log P: 0.09775679
• 摩尔折射率: 81.1162 cm^3
• 极化性: 29.295744 Å^3
• 极化表面积: 112.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.15
• 极化表面积: 112.4 Å^2
• 可自由旋转的化学键: 2