12-methoxy-5-methyl-3-propyl-2,4,8,13-tetraazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-one

• ChemBase ID: 117129
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: n12c(c(=O)[nH]c3c1nc(cc3)OC)c(nc2CCC)C
• Canonical SMILES: CCCc1nc(c2n1c1nc(OC)ccc1[nH]c2=O)C
• InChI: InChI=1S/C14H16N4O2/c1-4-5-10-15-8(2)12-14(19)16-9-6-7-11(20-3)17-13(9)18(10)12/h6-7H,4-5H2,1-3H3,(H,16,19)
• InChIKey: AFXKDHNOPDSITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methoxy-5-methyl-3-propyl-2,4,8,13-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(13),3,5,9,11-pentaen-7-one
• IUPAC Traditional name: 12-methoxy-5-methyl-3-propyl-2,4,8,13-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(13),3,5,9,11-pentaen-7-one
• Synonyms: 2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6(5H)-one

Database IDs

• PubChem SID: 162107114
• PubChem CID: 9795476

CALCULATED PROPERTIES

• Acid pKa: 10.964613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3446852
• LogD (pH = 7.4): 1.3447818
• Log P: 1.3449
• Molar Refractivity: 86.5528 cm^3
• Polarizability: 27.90444 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.67

Product Information

• Purity: 95+%