2-ethyl-5-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase ID: 320824
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(CC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O2/c1-3-18-20-12-15(13-21-18)14-22-7-9-23(10-8-22)19(24)16-5-4-6-17(11-16)25-2/h4-6,11-13H,3,7-10,14H2,1-2H3
• InChIKey: JUSPOOBGJRGBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-ethyl-5-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}pyrimidine
• Synonyms: 2-ethyl-5-{[4-(3-methoxybenzoyl)-1-piperazinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3643144
• LogD (pH = 7.4): 1.7999654
• Log P: 1.8096377
• Molar Refractivity: 97.9713 cm^3
• Polarizability: 37.091328 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.72
• LOG S: -2.3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5