N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 459212
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c12c(c(nc(n2)C)NC(c2cn(nc2)c2ccc(cc2)OC)C)c(nn1C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C(Nc1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C20H23N7O/c1-12(15-10-21-27(11-15)16-6-8-17(28-5)9-7-16)22-19-18-13(2)25-26(4)20(18)24-14(3)23-19/h6-12H,1-5H3,(H,22,23,24)
• InChIKey: GARBXWHPKPBBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl}-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.91577
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.664605
• LogD (pH = 7.4): 2.6649132
• Log P: 2.6649172
• Molar Refractivity: 121.4855 cm^3
• Polarizability: 41.478737 Å^3
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -4.05
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 5