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

• ChemBase ID: 346834
• Molecular Formular: C14H19N7
• Molecular Mass: 285.34756
• Monoisotopic Mass: 285.17019364
• SMILES: c12c(c(nc(n2)C)NCc2c([nH]nc2C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NCc2c(C)n[nH]c2C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C14H19N7/c1-7-11(8(2)19-18-7)6-15-13-12-9(3)20-21(5)14(12)17-10(4)16-13/h6H2,1-5H3,(H,18,19)(H,15,16,17)
• InChIKey: JGIPKZBOXYLIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044061
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1174741
• LogD (pH = 7.4): 1.1205573
• Log P: 1.1205968
• Molar Refractivity: 95.6704 cm^3
• Polarizability: 30.386297 Å^3
• Polar Surface Area: 84.31 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: 1.32
• LOG S: -2.41
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3