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

• ChemBase ID: 120915
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: c12n(c3c(n1)cc(cc3)N)CCN(C2)C(C)C
• Canonical SMILES: Nc1ccc2c(c1)nc1n2CCN(C1)C(C)C
• InChI: InChI=1S/C13H18N4/c1-9(2)16-5-6-17-12-4-3-10(14)7-11(12)15-13(17)8-16/h3-4,7,9H,5-6,8,14H2,1-2H3
• InChIKey: MGOPJBSNTQBTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215268
• PubChem CID: 56763019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38588664
• LogD (pH = 7.4): 1.2269332
• Log P: 1.2706754
• Molar Refractivity: 69.6337 cm^3
• Polarizability: 27.573679 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true