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

• ChemBase ID: 774763
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H22N4O4/c1-13-3-5-14(6-4-13)11-22-7-8-23(12-17(22)25)16(24)9-15-10-20-19(27)21(2)18(15)26/h3-6,10H,7-9,11-12H2,1-2H3,(H,20,27)
• InChIKey: BJXGNISQTMNKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.55795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2865694
• LogD (pH = 7.4): -0.28686398
• Log P: -0.28656563
• Molar Refractivity: 98.4901 cm^3
• Polarizability: 37.385662 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: 1.02
• LOG S: -2.77
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4