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

• ChemBase ID: 314447
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c12c(c(nc(n1)COC)NCCc1nc3c([nH]1)cccc3)cnn2C
• Canonical SMILES: COCc1nc(NCCc2nc3c([nH]2)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N7O/c1-24-17-11(9-19-24)16(22-15(23-17)10-25-2)18-8-7-14-20-12-5-3-4-6-13(12)21-14/h3-6,9H,7-8,10H2,1-2H3,(H,20,21)(H,18,22,23)
• InChIKey: VOISJZVYXHCPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.435171
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0962155
• LogD (pH = 7.4): 1.6909499
• Log P: 1.7095567
• Molar Refractivity: 107.0406 cm^3
• Polarizability: 36.974716 Å^3
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -4.02
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 6