1,8,15-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-2,7,9,14-tetraen-2-amine

• ChemBase ID: 121690
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: n12c(nc3c(c1N)CCC3)c1c(n2)CCC1
• Canonical SMILES: Nc1c2CCCc2nc2n1nc1c2CCC1
• InChI: InChI=1S/C12H14N4/c13-11-7-3-1-5-9(7)14-12-8-4-2-6-10(8)15-16(11)12/h1-6,13H2
• InChIKey: DKJLZDLLDSQAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8,15-triazatetracyclo[7.6.0.0^3,^7.0^1^0,^1^4]pentadeca-2,7,9,14-tetraen-2-amine
• IUPAC Traditional name: 1,8,15-triazatetracyclo[7.6.0.0^3,^7.0^1^0,^1^4]pentadeca-2,7,9,14-tetraen-2-amine
• Synonyms: 1,2,3,7,8,9-hexahydrocyclopenta[3,4]pyrazolo[1,5-a]cyclopenta[d]pyrimidin-6-amine; 1,2,3,7,8,9-hexahydrocyclopenta[d]cyclopenta[3,4]pyrazolo[1,5-a]pyrimidin-6-amine

Database IDs

• CAS Number: 878417-21-1
• MDL Number: MFCD06644283
• PubChem SID: 162216043
• PubChem CID: 3163254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6763226
• LogD (pH = 7.4): 1.676538
• Log P: 1.6765407
• Molar Refractivity: 72.6421 cm^3
• Polarizability: 22.798738 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true