6-imino-N-methyl-2-oxo-7-[3-(propan-2-yloxy)propyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

• ChemBase ID: 198229
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCOC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc2c(n(c1=N)CCCOC(C)C)nc1n(c2=O)cccc1
• InChI: InChI=1S/C19H23N5O3/c1-12(2)27-10-6-9-24-16(20)13(18(25)21-3)11-14-17(24)22-15-7-4-5-8-23(15)19(14)26/h4-5,7-8,11-12,20H,6,9-10H2,1-3H3,(H,21,25)
• InChIKey: LZEVZXXYRLBXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-N-methyl-2-oxo-7-[3-(propan-2-yloxy)propyl]-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC Traditional name: 6-imino-7-(3-isopropoxypropyl)-N-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

Database IDs

• PubChem SID: 164254139
• PubChem CID: 5179575

CALCULATED PROPERTIES

• Acid pKa: 15.207973
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18623799
• LogD (pH = 7.4): 0.21700333
• Log P: 0.21741012
• Molar Refractivity: 124.6192 cm^3
• Polarizability: 38.301952 Å^3
• Polar Surface Area: 98.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds