5-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 529037
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O3/c1-13-3-2-4-14(9-13)12-21-5-7-22(8-6-21)16(23)10-15-11-19-18(25)20-17(15)24/h2-4,9,11H,5-8,10,12H2,1H3,(H2,19,20,24,25)
• InChIKey: LLYQKWJWMADRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(3-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.674935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3073516
• LogD (pH = 7.4): 0.17715006
• Log P: 0.39001
• Molar Refractivity: 93.9123 cm^3
• Polarizability: 35.821457 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -2.77
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4