7,8-dimethoxy-[1,2,3,4]tetrazolo[1,5-a]quinazolin-5-amine

• ChemBase ID: 124365
• Molecular Formular: C10H10N6O2
• Molecular Mass: 246.2254
• Monoisotopic Mass: 246.08652359
• SMILES: c12n(c3c(c(n1)N)cc(c(c3)OC)OC)nnn2
• Canonical SMILES: COc1cc2c(cc1OC)c(N)nc1n2nnn1
• InChI: InChI=1S/C10H10N6O2/c1-17-7-3-5-6(4-8(7)18-2)16-10(12-9(5)11)13-14-15-16/h3-4H,1-2H3,(H2,11,12,13,15)
• InChIKey: NBOSJTUOVJBYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-[1,2,3,4]tetrazolo[1,5-a]quinazolin-5-amine
• IUPAC Traditional name: 7,8-dimethoxy-[1,2,3,4]tetrazolo[1,5-a]quinazolin-5-amine
• Synonyms: 7,8-dimethoxytetrazolo[1,5-a]quinazolin-5-amine

Database IDs

• PubChem SID: 162218718
• PubChem CID: 46948985

CALCULATED PROPERTIES

• Acid pKa: 18.820312
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.31974494
• LogD (pH = 7.4): 0.319745
• Log P: 0.319745
• Molar Refractivity: 77.272 cm^3
• Polarizability: 24.36522 Å^3
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true