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

• ChemBase ID: 520072
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: N1(C(=O)Cn2c(=O)[nH]c(=O)cc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-13-4-3-5-15(10-13)11-21-8-9-23(14(2)18(21)26)17(25)12-22-7-6-16(24)20-19(22)27/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,20,24,27)
• InChIKey: GKIWADJPIGXLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2402802
• LogD (pH = 7.4): 0.23837703
• Log P: 0.24030453
• Molar Refractivity: 98.4451 cm^3
• Polarizability: 37.385696 Å^3
• Polar Surface Area: 90.03 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: 1.96
• LOG S: -3.58
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4