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

• ChemBase ID: 817361
• Molecular Formular: C14H20N8O
• Molecular Mass: 316.3616
• Monoisotopic Mass: 316.1760073
• SMILES: c12c(c(nc(n1)COC)NCCc1n(cnn1)CC)cnn2C
• Canonical SMILES: COCc1nc(NCCc2nncn2CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H20N8O/c1-4-22-9-16-20-12(22)5-6-15-13-10-7-17-21(2)14(10)19-11(18-13)8-23-3/h7,9H,4-6,8H2,1-3H3,(H,15,18,19)
• InChIKey: FPFJENSTAJWVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.584631
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.29980394
• LogD (pH = 7.4): -0.29903597
• Log P: -0.29902616
• Molar Refractivity: 100.9464 cm^3
• Polarizability: 32.24455 Å^3
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.15
• LOG S: -2.69
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 7