6-imino-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: 195672
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCOC(C)C)C(=O)N
• Canonical SMILES: CC(OCCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)N)C
• InChI: InChI=1S/C18H21N5O3/c1-11(2)26-9-5-8-23-15(19)12(16(20)24)10-13-17(23)21-14-6-3-4-7-22(14)18(13)25/h3-4,6-7,10-11,19H,5,8-9H2,1-2H3,(H2,20,24)
• InChIKey: AMDYNCRQNSBATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-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)-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: 164251582
• PubChem CID: 4670966

CALCULATED PROPERTIES

• Acid pKa: 15.590864
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.039244197
• LogD (pH = 7.4): -0.0066971965
• Log P: -0.0062659425
• Molar Refractivity: 119.7225 cm^3
• Polarizability: 36.467236 Å^3
• Polar Surface Area: 112.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds