11-(2-methylpropyl)-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-amine

• ChemBase ID: 120916
• Molecular Formular: C14H20N4
• Molecular Mass: 244.3354
• Monoisotopic Mass: 244.16879666
• SMILES: c12n(c3c(n1)cc(cc3)N)CCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)nc1c2ccc(c1)N)C
• InChI: InChI=1S/C14H20N4/c1-10(2)8-17-5-6-18-13-4-3-11(15)7-12(13)16-14(18)9-17/h3-4,7,10H,5-6,8-9,15H2,1-2H3
• InChIKey: HLVZFEBQUPTZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-methylpropyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-amine
• IUPAC Traditional name: 11-(2-methylpropyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-amine
• Synonyms: 2-isobutyl-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazin-8-amine

Database IDs

• PubChem SID: 162215269
• PubChem CID: 56762400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79338056
• LogD (pH = 7.4): 1.6907977
• Log P: 1.7415955
• Molar Refractivity: 74.2105 cm^3
• Polarizability: 29.42012 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true