3-cyclohexyl-N-{N-[3-(1H-imidazol-4-yl)propyl]carbamimidoyl}propanamide

• ChemBase ID: 130080
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c1c(nc[nH]1)CCCNC(=N)NC(=O)CCC1CCCCC1
• Canonical SMILES: N=C(NC(=O)CCC1CCCCC1)NCCCc1c[nH]cn1
• InChI: InChI=1S/C16H27N5O/c17-16(19-10-4-7-14-11-18-12-20-14)21-15(22)9-8-13-5-2-1-3-6-13/h11-13H,1-10H2,(H,18,20)(H3,17,19,21,22)
• InChIKey: QBGKYFYOFBXHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-{N-[3-(1H-imidazol-4-yl)propyl]carbamimidoyl}propanamide
• IUPAC Traditional name: UR-AK49
• Synonyms: UR-AK49; UR-AK49

Database IDs

• PubChem SID: 162224365
• PubChem CID: 25149433
• CHEMBL: 486974
• Chemspider ID: 21486130
• Wikipedia Title: UR-AK49

CALCULATED PROPERTIES

• Acid pKa: 13.410344
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.50682193
• LogD (pH = 7.4): 1.6350045
• Log P: 1.9320333
• Molar Refractivity: 96.9551 cm^3
• Polarizability: 33.354733 Å^3
• Polar Surface Area: 93.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true