1-(3-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 524549
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-14-2-4-15(5-3-14)12-22-10-11-23(13-18(22)26)17(25)7-9-21-8-6-16(24)20-19(21)27/h2-6,8H,7,9-13H2,1H3,(H,20,24,27)
• InChIKey: HTFBKFCDTNMOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09147049
• LogD (pH = 7.4): -0.0933083
• Log P: -0.09144698
• Molar Refractivity: 98.6506 cm^3
• Polarizability: 37.385662 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.23
• LOG S: -3.01
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5