3-(3,5-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 313509
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: n1c(c2c([nH]1)ncnc2N)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)c1n[nH]c2c1c(N)ncn2
• InChI: InChI=1S/C13H13N5O2/c1-19-8-3-7(4-9(5-8)20-2)11-10-12(14)15-6-16-13(10)18-17-11/h3-6H,1-2H3,(H3,14,15,16,17,18)
• InChIKey: ARMKCRQIGQQYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-(3,5-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 3-(3,5-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.540567
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.07699429
• LogD (pH = 7.4): 0.9451435
• Log P: 1.2235241
• Molar Refractivity: 75.3945 cm^3
• Polarizability: 29.312956 Å^3
• Polar Surface Area: 98.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -1.79
• Polar Surface Area: 98.94 Å^2
• Rotatable Bonds: 3