N-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-cyclopropanecarbonylpiperidin-3-amine

• ChemBase ID: 430476
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c12nc(nc(c1cnn2C)NC1CN(C(=O)C2CC2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1nc(nc2c1cnn2C)C(C)(C)C)C1CC1
• InChI: InChI=1S/C19H28N6O/c1-19(2,3)18-22-15(14-10-20-24(4)16(14)23-18)21-13-6-5-9-25(11-13)17(26)12-7-8-12/h10,12-13H,5-9,11H2,1-4H3,(H,21,22,23)
• InChIKey: IIZMLURFAFUOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-cyclopropanecarbonylpiperidin-3-amine
• IUPAC Traditional name: N-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-cyclopropanecarbonylpiperidin-3-amine
• Synonyms: 6-tert-butyl-N-[1-(cyclopropylcarbonyl)-3-piperidinyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.736773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7700114
• LogD (pH = 7.4): 2.7701051
• Log P: 2.7701063
• Molar Refractivity: 113.6408 cm^3
• Polarizability: 38.707535 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.27
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4