1-(2-methanesulfonylethyl)-N-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 743620
• Molecular Formular: C17H28N6O2S
• Molecular Mass: 380.50822
• Monoisotopic Mass: 380.19944517
• SMILES: c12nc(nc(c1cnn2C)NC1CCN(CCS(=O)(=O)C)CC1)C(C)C
• Canonical SMILES: CC(c1nc(NC2CCN(CC2)CCS(=O)(=O)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H28N6O2S/c1-12(2)15-20-16(14-11-18-22(3)17(14)21-15)19-13-5-7-23(8-6-13)9-10-26(4,24)25/h11-13H,5-10H2,1-4H3,(H,19,20,21)
• InChIKey: SUSKWJWBOLSCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-N-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: N-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(2-methanesulfonylethyl)piperidin-4-amine
• Synonyms: 6-isopropyl-1-methyl-N-{1-[2-(methylsulfonyl)ethyl]-4-piperidinyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.484974
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.71070135
• LogD (pH = 7.4): 0.44100082
• Log P: 0.5212078
• Molar Refractivity: 115.7576 cm^3
• Polarizability: 40.26056 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.69
• LOG S: -1.55
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6