3-[2-(dimethylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 502893
• Molecular Formular: C13H14N6
• Molecular Mass: 254.29046
• Monoisotopic Mass: 254.12799448
• SMILES: c1(n[nH]c2c1c(ncn2)N)c1c(N(C)C)cccc1
• Canonical SMILES: CN(c1ccccc1c1n[nH]c2c1c(N)ncn2)C
• InChI: InChI=1S/C13H14N6/c1-19(2)9-6-4-3-5-8(9)11-10-12(14)15-7-16-13(10)18-17-11/h3-7H,1-2H3,(H3,14,15,16,17,18)
• InChIKey: UICKIIJUPIYCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-[2-(dimethylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 3-[2-(dimethylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.570955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4854197
• LogD (pH = 7.4): 1.387688
• Log P: 1.6469105
• Molar Refractivity: 76.8967 cm^3
• Polarizability: 29.114937 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.42
• LOG S: -2.27
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2