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

• ChemBase ID: 435724
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H26N4O2/c1-14-5-4-6-17(11-14)13-23-7-9-24(10-8-23)19(25)12-18-15(2)21-16(3)22-20(18)26/h4-6,11H,7-10,12-13H2,1-3H3,(H,21,22,26)
• InChIKey: BMNXYTZXMOSMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.221291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7589624
• LogD (pH = 7.4): 0.722078
• Log P: 0.93828976
• Molar Refractivity: 103.1118 cm^3
• Polarizability: 39.0019 Å^3
• Polar Surface Area: 65.01 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: 1.79
• LOG S: -3.31
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4