5-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 616267
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-13-12-23(17-7-5-6-8-18(17)27-4)9-10-24(13)19(25)11-16-14(2)21-15(3)22-20(16)26/h5-8,13H,9-12H2,1-4H3,(H,21,22,26)
• InChIKey: MBSCCROQQSIUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8499692
• LogD (pH = 7.4): 0.84460205
• Log P: 0.8504192
• Molar Refractivity: 104.8385 cm^3
• Polarizability: 39.386642 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.28
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4