N-[4-(furan-2-yl)butan-2-yl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 379864
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c12c(c(nc(n1)COC)NC(CCc1occc1)C)cnn2C
• Canonical SMILES: COCc1nc(NC(CCc2ccco2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N5O2/c1-11(6-7-12-5-4-8-23-12)18-15-13-9-17-21(2)16(13)20-14(19-15)10-22-3/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,18,19,20)
• InChIKey: DAXHUNIBGYAKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)butan-2-yl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[4-(furan-2-yl)butan-2-yl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(2-furyl)-1-methylpropyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.344482
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.039484
• LogD (pH = 7.4): 2.040582
• Log P: 2.040596
• Molar Refractivity: 100.4234 cm^3
• Polarizability: 33.226837 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -3.4
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 7