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

• ChemBase ID: 454761
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)CCOC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COCCc1ncc(cn1)CN1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C20H26N4O3/c1-26-12-7-19-21-13-16(14-22-19)15-23-8-10-24(11-9-23)20(25)17-3-5-18(27-2)6-4-17/h3-6,13-14H,7-12,15H2,1-2H3
• InChIKey: ZLVWOBZIMBARRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.67195606
• LogD (pH = 7.4): 1.1120472
• Log P: 1.1218783
• Molar Refractivity: 104.4972 cm^3
• Polarizability: 39.632404 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.16
• LOG S: -3.35
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7