7-amino-2-(methoxymethyl)-4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

• ChemBase ID: 123698
• Molecular Formular: C7H9N5O2
• Molecular Mass: 195.17866
• Monoisotopic Mass: 195.07562455
• SMILES: c12n(c(cc(=O)[nH]2)N)nc(n1)COC
• Canonical SMILES: COCc1nc2n(n1)c(N)cc(=O)[nH]2
• InChI: InChI=1S/C7H9N5O2/c1-14-3-5-9-7-10-6(13)2-4(8)12(7)11-5/h2H,3,8H2,1H3,(H,9,10,11,13)
• InChIKey: GWCGCPVCCIOWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-(methoxymethyl)-4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• IUPAC Traditional name: 7-amino-2-(methoxymethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• Synonyms: 7-amino-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one

Database IDs

• PubChem SID: 162218051
• PubChem CID: 45495681

CALCULATED PROPERTIES

• Acid pKa: 9.207058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19323358
• LogD (pH = 7.4): -0.19963068
• Log P: -0.1931456
• Molar Refractivity: 70.8497 cm^3
• Polarizability: 17.734968 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true