4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 331488
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1c2c(c(nc1N)c1ccc(C(N3CCOCC3)C)cc1)cn[nH]2
• Canonical SMILES: Nc1nc(c2ccc(cc2)C(N2CCOCC2)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H20N6O/c1-11(23-6-8-24-9-7-23)12-2-4-13(5-3-12)15-14-10-19-22-16(14)21-17(18)20-15/h2-5,10-11H,6-9H2,1H3,(H3,18,19,20,21,22)
• InChIKey: WSUJPVFORKKRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-[4-(1-morpholin-4-ylethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.294753
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15320517
• LogD (pH = 7.4): 1.4452311
• Log P: 1.6396124
• Molar Refractivity: 94.1366 cm^3
• Polarizability: 36.823444 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -0.92
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 3