6-(methoxymethyl)-1-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 860973
• Molecular Formular: C10H13N9O
• Molecular Mass: 275.26992
• Monoisotopic Mass: 275.12430608
• SMILES: c12c(c(nc(n1)COC)NCc1nnn[nH]1)cnn2C
• Canonical SMILES: COCc1nc(NCc2nnn[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C10H13N9O/c1-19-10-6(3-12-19)9(13-8(14-10)5-20-2)11-4-7-15-17-18-16-7/h3H,4-5H2,1-2H3,(H,11,13,14)(H,15,16,17,18)
• InChIKey: QZTIAGFBPCVSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-1-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-(methoxymethyl)-1-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-(methoxymethyl)-1-methyl-N-(1H-tetrazol-5-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1186256
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.6769649
• LogD (pH = 7.4): -2.0430262
• Log P: -0.7585163
• Molar Refractivity: 85.6913 cm^3
• Polarizability: 26.08172 Å^3
• Polar Surface Area: 119.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.28
• LOG S: -1.43
• Polar Surface Area: 119.32 Å^2
• Rotatable Bonds: 5