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

• ChemBase ID: 403812
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: c12c(c(nc(n1)CCC)NCc1cc(n[nH]1)c1ccccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2[nH]nc(c2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7/c1-3-7-17-22-18(15-12-21-26(2)19(15)23-17)20-11-14-10-16(25-24-14)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,24,25)(H,20,22,23)
• InChIKey: SJKKBZWPRQQUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.120436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.42035
• LogD (pH = 7.4): 3.5495942
• Log P: 3.55152
• Molar Refractivity: 115.2073 cm^3
• Polarizability: 39.740875 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.22
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6