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

• ChemBase ID: 786539
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: c12c(nc(nc1N(Cc1cc(n[nH]1)C(C)(C)C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2[nH]nc(c2)C(C)(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H27N7/c1-7-8-15-20-16(13-10-19-25(6)17(13)21-15)24(5)11-12-9-14(23-22-12)18(2,3)4/h9-10H,7-8,11H2,1-6H3,(H,22,23)
• InChIKey: JBWBUUXSKWGIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 4.0328984
• LogD (pH = 7.4): 4.128158
• Log P: 4.1295176
• Molar Refractivity: 112.9718 cm^3
• Polarizability: 37.902725 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.414488
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.58
• LOG S: -4.96
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4