2-[4-(cyclobutylmethyl)piperazin-1-yl]-5-methylpyrimidine

• ChemBase ID: 617248
• Molecular Formular: C14H22N4
• Molecular Mass: 246.35128
• Monoisotopic Mass: 246.18444672
• SMILES: c1(N2CCN(CC3CCC3)CC2)ncc(cn1)C
• Canonical SMILES: Cc1cnc(nc1)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C14H22N4/c1-12-9-15-14(16-10-12)18-7-5-17(6-8-18)11-13-3-2-4-13/h9-10,13H,2-8,11H2,1H3
• InChIKey: LBFDMWXGZFPEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclobutylmethyl)piperazin-1-yl]-5-methylpyrimidine
• IUPAC Traditional name: 2-[4-(cyclobutylmethyl)piperazin-1-yl]-5-methylpyrimidine
• Synonyms: 2-[4-(cyclobutylmethyl)piperazin-1-yl]-5-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.25268355
• LogD (pH = 7.4): 1.5210406
• Log P: 2.4222522
• Molar Refractivity: 74.7312 cm^3
• Polarizability: 28.085443 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -2.45
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3