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

• ChemBase ID: 610590
• Molecular Formular: C14H19N9O
• Molecular Mass: 329.36036
• Monoisotopic Mass: 329.17125627
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC(n2nnc(c2)COC)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C14H19N9O/c1-24-8-9-7-23(21-19-9)10-2-4-22(5-3-10)13-11-6-16-20-12(11)17-14(15)18-13/h6-7,10H,2-5,8H2,1H3,(H3,15,16,17,18,20)
• InChIKey: DKGODZRTFDQYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6193576
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.8041743
• LogD (pH = 7.4): -0.47095057
• Log P: 0.10673616
• Molar Refractivity: 101.9048 cm^3
• Polarizability: 32.82899 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.01
• LOG S: -2.92
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 4