3-amino-4-(2-methoxyethyl)-4,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,6,10,12,14-hexaen-8-one

• ChemBase ID: 263511
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c12c3=C(N(Cc3cc(=O)n1c1c(n2)cccc1)CCOC)N
• Canonical SMILES: COCCN1Cc2c(=C1N)c1nc3c(n1c(=O)c2)cccc3
• InChI: InChI=1S/C16H16N4O2/c1-22-7-6-19-9-10-8-13(21)20-12-5-3-2-4-11(12)18-16(20)14(10)15(19)17/h2-5,8H,6-7,9,17H2,1H3
• InChIKey: KGLCSUODXUWOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(2-methoxyethyl)-4,9,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(16),2,6,10,12,14-hexaen-8-one
• IUPAC Traditional name: 3-amino-4-(2-methoxyethyl)-4,9,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(16),2,6,10,12,14-hexaen-8-one
• Synonyms: 3-amino-4-(2-methoxyethyl)-4,9,16-triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(16),2,6,10(15),11,13-hexaen-8-one

Database IDs

• MDL Number: MFCD03985206
• PubChem SID: 164319421
• PubChem CID: 3470883

CALCULATED PROPERTIES

• Acid pKa: 17.073757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42351675
• LogD (pH = 7.4): 0.44585437
• Log P: 0.44614673
• Molar Refractivity: 92.4807 cm^3
• Polarizability: 32.37168 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%