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

• ChemBase ID: 769759
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H24N4O4/c1-12-5-4-6-15(9-12)11-23-7-8-24(14(3)19(23)27)17(25)10-16-13(2)21-20(28)22-18(16)26/h4-6,9,14H,7-8,10-11H2,1-3H3,(H2,21,22,26,28)
• InChIKey: XQVOCRPKMCRGHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-(2-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-(2-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-methyl-5-{2-[2-methyl-4-(3-methylbenzyl)-3-oxopiperazin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26057956
• LogD (pH = 7.4): 0.25935242
• Log P: 0.26059526
• Molar Refractivity: 103.9064 cm^3
• Polarizability: 39.21802 Å^3
• Polar Surface Area: 98.82 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: 2.31
• LOG S: -3.98
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 4