4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-ethylpyrimidine

• ChemBase ID: 449190
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(c2cc(ncn2)CC)CCC1
• Canonical SMILES: CCc1ncnc(c1)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H25N5/c1-2-19-13-20(24-16-23-19)25-11-6-9-18(15-25)21-22-10-12-26(21)14-17-7-4-3-5-8-17/h3-5,7-8,10,12-13,16,18H,2,6,9,11,14-15H2,1H3
• InChIKey: LSCIJGXKCFUZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-ethylpyrimidine
• IUPAC Traditional name: 4-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-6-ethylpyrimidine
• Synonyms: 4-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-6-ethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5828905
• LogD (pH = 7.4): 3.847888
• Log P: 3.9624963
• Molar Refractivity: 105.2298 cm^3
• Polarizability: 39.447983 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.25
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5