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

• ChemBase ID: 515023
• Molecular Formular: C13H16N8
• Molecular Mass: 284.31974
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.600081
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1514469
• LogD (pH = 7.4): -0.006433808
• Log P: 0.09775679
• Molar Refractivity: 81.1162 cm^3
• Polarizability: 29.295744 Å^3
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.51
• LOG S: -2.15
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 2