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

• ChemBase ID: 479649
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-14-4-3-5-15(10-14)13-22-6-8-23(9-7-22)17(24)11-16-12-20-19(26)21(2)18(16)25/h3-5,10,12H,6-9,11,13H2,1-2H3,(H,20,26)
• InChIKey: APOHOLZZPUFCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0836561
• LogD (pH = 7.4): 0.40280324
• Log P: 0.6136861
• Molar Refractivity: 98.809 cm^3
• Polarizability: 37.658092 Å^3
• Polar Surface Area: 72.96 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: 1.71
• LOG S: -3.26
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 4