5-(2-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 494821
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H23ClN4O2/c1-13-17(19(26)22-14(2)21-13)11-18(25)24-8-6-23(7-9-24)12-15-4-3-5-16(20)10-15/h3-5,10H,6-9,11-12H2,1-2H3,(H,21,22,26)
• InChIKey: OAHFHMNUUIWVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[4-(3-chlorobenzyl)-1-piperazinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Polarizability: 39.118523 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.217588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25774008
• LogD (pH = 7.4): 0.9970665
• Log P: 1.028913
• Molar Refractivity: 102.8754 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.57