4-[3-(1-methoxyethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 319399
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: n1c2c(c(nc1N)c1cc(C(OC)C)ccc1)cn[nH]2
• Canonical SMILES: COC(c1cccc(c1)c1nc(N)nc2c1cn[nH]2)C
• InChI: InChI=1S/C14H15N5O/c1-8(20-2)9-4-3-5-10(6-9)12-11-7-16-19-13(11)18-14(15)17-12/h3-8H,1-2H3,(H3,15,16,17,18,19)
• InChIKey: KWPONZAHLNLEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-methoxyethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-[3-(1-methoxyethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-[3-(1-methoxyethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.288604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9154266
• LogD (pH = 7.4): 1.9101042
• Log P: 1.9155469
• Molar Refractivity: 78.0865 cm^3
• Polarizability: 30.49846 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -3.02
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3