2,6-dimethyl-5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 828432
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-15-18(20(26)22-16(2)21-15)14-19(25)24-10-8-23(9-11-24)12-13-27-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3,(H,21,22,26)
• InChIKey: RWSGMHLDJUUCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9410285
• LogD (pH = 7.4): 0.24821723
• Log P: 0.34444484
• Molar Refractivity: 104.0102 cm^3
• Polarizability: 39.767178 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.28
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6