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

• ChemBase ID: 117130
• Molecular Formular: C14H15ClN4O
• Molecular Mass: 290.7481
• Monoisotopic Mass: 290.0934388
• SMILES: n12c(c(nc3c1nc(cc3)OC)Cl)c(nc2CCC)C
• Canonical SMILES: CCCc1nc(c2n1c1nc(OC)ccc1nc2Cl)C
• InChI: InChI=1S/C14H15ClN4O/c1-4-5-10-16-8(2)12-13(15)17-9-6-7-11(20-3)18-14(9)19(10)12/h6-7H,4-5H2,1-3H3
• InChIKey: RDSMQQKJOUZUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107131
• PubChem CID: 46831669

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7230726
• LogD (pH = 7.4): 2.385697
• Log P: 2.4087987
• Molar Refractivity: 78.8341 cm^3
• Polarizability: 30.691872 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.999

Product Information

• Purity: 95+%