4-(adamantan-1-yl)-6-hydrazinyl-1,3,5-triazin-2-amine

• ChemBase ID: 84455
• Molecular Formular: C13H20N6
• Molecular Mass: 260.3381
• Monoisotopic Mass: 260.17494467
• SMILES: n1c(nc(nc1C12CC3CC(C1)CC(C2)C3)N)NN
• Canonical SMILES: NNc1nc(N)nc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20N6/c14-11-16-10(17-12(18-11)19-15)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6,15H2,(H3,14,16,17,18,19)
• InChIKey: KEGVOBDLHVFDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)-6-hydrazinyl-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(adamantan-1-yl)-6-hydrazinyl-1,3,5-triazin-2-amine
• Synonyms: 4-(1-adamantyl)-6-hydrazino-1,3,5-trazin-2-amine

Database IDs

• CAS Number: 175204-75-8
• MDL Number: MFCD00078502
• PubChem SID: 162071571
• PubChem CID: 2782104

CALCULATED PROPERTIES

• Acid pKa: 14.96262
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7652071
• LogD (pH = 7.4): 2.134456
• Log P: 2.6696463
• Molar Refractivity: 77.1897 cm^3
• Polarizability: 27.517376 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true