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

• ChemBase ID: 392580
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c12c(c(nc(n1)COC)NC(Cc1ncccc1C)C)cnn2C
• Canonical SMILES: COCc1nc(NC(Cc2ncccc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N6O/c1-11-6-5-7-18-14(11)8-12(2)20-16-13-9-19-23(3)17(13)22-15(21-16)10-24-4/h5-7,9,12H,8,10H2,1-4H3,(H,20,21,22)
• InChIKey: LHXSJCRCLRNNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-1-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-(methoxymethyl)-1-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-(methoxymethyl)-1-methyl-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.008833
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5694512
• LogD (pH = 7.4): 2.0406325
• Log P: 2.0523314
• Molar Refractivity: 105.584 cm^3
• Polarizability: 35.37255 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -1.61
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6