13-methyl-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-11-amine

• ChemBase ID: 61065
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: c12n(c(nc(n1)N)C)c1c(n2)cccc1
• Canonical SMILES: Nc1nc2nc3c(n2c(n1)C)cccc3
• InChI: InChI=1S/C10H9N5/c1-6-12-9(11)14-10-13-7-4-2-3-5-8(7)15(6)10/h2-5H,1H3,(H2,11,13,14)
• InChIKey: JYUMVHXSEQXABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-methyl-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-11-amine
• IUPAC Traditional name: 13-methyl-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-11-amine
• Synonyms: 4-Methyl[1,3,5]triazino[1,2-a]benzimidazol-2-amine

Database IDs

• MDL Number: MFCD04155098
• PubChem SID: 162026806
• PubChem CID: 938716

CALCULATED PROPERTIES

• Acid pKa: 15.904603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39070836
• LogD (pH = 7.4): 0.49687943
• Log P: 0.49842826
• Molar Refractivity: 59.0065 cm^3
• Polarizability: 21.924896 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false