6-tert-butyl-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 399363
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(n[nH]1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1[nH]nc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C18H27N7/c1-17(2,3)13-8-11(23-24-13)9-19-14-12-10-20-25(7)15(12)22-16(21-14)18(4,5)6/h8,10H,9H2,1-7H3,(H,23,24)(H,19,21,22)
• InChIKey: JZLOYNYCKZLXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-tert-butyl-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-tert-butyl-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418232
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1894073
• LogD (pH = 7.4): 4.1900544
• Log P: 4.1900625
• Molar Refractivity: 113.2115 cm^3
• Polarizability: 37.90248 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.13
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5