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

• ChemBase ID: 585577
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: n1c(c2c([nH]1)ncnc2N)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1n[nH]c2c1c(N)ncn2)N1CCCCC1
• InChI: InChI=1S/C18H22N6/c1-12(24-9-3-2-4-10-24)13-5-7-14(8-6-13)16-15-17(19)20-11-21-18(15)23-22-16/h5-8,11-12H,2-4,9-10H2,1H3,(H3,19,20,21,22,23)
• InChIKey: OTXRFZSHFYQCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.295726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7413166
• LogD (pH = 7.4): 0.29789275
• Log P: 1.881566
• Molar Refractivity: 97.5716 cm^3
• Polarizability: 38.000904 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -2.42
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3