6-(methoxymethyl)-1-methyl-N-(3-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 683837
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c12c(c(nc(n1)COC)NCCCc1ccccc1)cnn2C
• Canonical SMILES: COCc1nc(NCCCc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H21N5O/c1-22-17-14(11-19-22)16(20-15(21-17)12-23-2)18-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,18,20,21)
• InChIKey: ZGMHYFLDWJHWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-1-methyl-N-(3-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-(methoxymethyl)-1-methyl-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-(methoxymethyl)-1-methyl-N-(3-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.033834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.720435
• LogD (pH = 7.4): 2.720445
• Log P: 2.7204452
• Molar Refractivity: 103.4597 cm^3
• Polarizability: 34.505093 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -3.79
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 7