11-(2-aminoethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase ID: 61196
• Molecular Formular: C11H11N5O
• Molecular Mass: 229.23794
• Monoisotopic Mass: 229.09636
• SMILES: n1ccc2n1c1c(cn2)c(=O)n(cc1)CCN
• Canonical SMILES: NCCn1ccc2c(c1=O)cnc1n2ncc1
• InChI: InChI=1S/C11H11N5O/c12-3-6-15-5-2-9-8(11(15)17)7-13-10-1-4-14-16(9)10/h1-2,4-5,7H,3,6,12H2
• InChIKey: HMFTYBNQXHKNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-aminoethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC Traditional name: 11-(2-aminoethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• Synonyms: 7-(2-Aminoethyl)pyrazolo[1,5-a]pyrido[3,4-e]-pyrimidin-6(7H)-one

Database IDs

• MDL Number: MFCD19103643
• PubChem SID: 162026937
• PubChem CID: 56723908

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.553366
• LogD (pH = 7.4): -2.2380748
• Log P: -0.6493501
• Molar Refractivity: 73.8754 cm^3
• Polarizability: 23.242758 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false