3-(1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 776198
• Molecular Formular: C14H19N9O
• Molecular Mass: 329.36036
• Monoisotopic Mass: 329.17125627
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(nc3c2cn[nH]3)N)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C14H19N9O/c1-2-23-11(20-21-14(23)24)8-3-5-22(6-4-8)12-9-7-16-19-10(9)17-13(15)18-12/h7-8H,2-6H2,1H3,(H,21,24)(H3,15,16,17,18,19)
• InChIKey: UUHRHDOOKDQHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.619737
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.30172908
• LogD (pH = 7.4): 0.031358507
• Log P: 0.6097028
• Molar Refractivity: 90.6276 cm^3
• Polarizability: 32.727192 Å^3
• Polar Surface Area: 128.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.42
• LOG S: -1.7
• Polar Surface Area: 134.4 Å^2
• Rotatable Bonds: 3