N4-[(1R)-1-(3-methoxyphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 546678
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c1(nc(nc2c1cn[nH]2)N)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](Nc1nc(N)nc2c1cn[nH]2)C
• InChI: InChI=1S/C14H16N6O/c1-8(9-4-3-5-10(6-9)21-2)17-12-11-7-16-20-13(11)19-14(15)18-12/h3-8H,1-2H3,(H4,15,16,17,18,19,20)/t8-/m1/s1
• InChIKey: SQAZGGYOIBHMSD-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1R)-1-(3-methoxyphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(1R)-1-(3-methoxyphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-[(1R)-1-(3-methoxyphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.70367
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.656871
• LogD (pH = 7.4): 1.0326378
• Log P: 1.6407319
• Molar Refractivity: 83.3383 cm^3
• Polarizability: 30.257812 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -3.4
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4