5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-2-propylpyrimidine

• ChemBase ID: 321791
• Molecular Formular: C22H34N4
• Molecular Mass: 354.53216
• Monoisotopic Mass: 354.27834711
• SMILES: C12(N3CCN(Cc4cnc(nc4)CCC)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCCc1ncc(cn1)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H34N4/c1-2-3-21-23-14-20(15-24-21)16-25-4-6-26(7-5-25)22-11-17-8-18(12-22)10-19(9-17)13-22/h14-15,17-19H,2-13,16H2,1H3
• InChIKey: GZPDZDKDLIDBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-2-propylpyrimidine
• IUPAC Traditional name: 5-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-2-propylpyrimidine
• Synonyms: 5-{[4-(1-adamantyl)-1-piperazinyl]methyl}-2-propylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2607923
• LogD (pH = 7.4): 0.93384844
• Log P: 3.2905903
• Molar Refractivity: 106.7842 cm^3
• Polarizability: 41.76104 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -3.0
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5