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

• ChemBase ID: 584045
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c12c(c(nc(n1)CCC)NCc1cn(nc1)Cc1ccccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2cnn(c2)Cc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H23N7/c1-3-7-18-24-19(17-12-22-26(2)20(17)25-18)21-10-16-11-23-27(14-16)13-15-8-5-4-6-9-15/h4-6,8-9,11-12,14H,3,7,10,13H2,1-2H3,(H,21,24,25)
• InChIKey: ZLQDHIUMQHJQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.57785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2590945
• LogD (pH = 7.4): 3.3912754
• Log P: 3.393253
• Molar Refractivity: 130.3942 cm^3
• Polarizability: 40.130844 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -4.93
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 7