N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 505581
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: c12c(c(nc(n1)CCC)NCc1c(n3cncc3)cccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ccccc2n2cncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7/c1-3-6-17-23-18(15-12-22-25(2)19(15)24-17)21-11-14-7-4-5-8-16(14)26-10-9-20-13-26/h4-5,7-10,12-13H,3,6,11H2,1-2H3,(H,21,23,24)
• InChIKey: NRWBBHYPWSIYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.63924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3227596
• LogD (pH = 7.4): 2.988383
• Log P: 3.0260587
• Molar Refractivity: 124.8266 cm^3
• Polarizability: 39.060276 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.01
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6