N4-{[4-(morpholin-4-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 757385
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1c2c(c(nc1N)NCc1ccc(N3CCOCC3)cc1)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2ccc(cc2)N2CCOCC2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C16H19N7O/c17-16-20-14(13-10-19-22-15(13)21-16)18-9-11-1-3-12(4-2-11)23-5-7-24-8-6-23/h1-4,10H,5-9H2,(H4,17,18,19,20,21,22)
• InChIKey: MZBDAXUVSBQALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[4-(morpholin-4-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{[4-(morpholin-4-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-[4-(4-morpholinyl)benzyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951771
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.2669572
• LogD (pH = 7.4): 1.2582868
• Log P: 1.2713716
• Molar Refractivity: 95.9594 cm^3
• Polarizability: 34.373882 Å^3
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.08
• LOG S: -3.35
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 4