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

• ChemBase ID: 612816
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H21ClN4O3/c1-21-17(25)14(11-20-18(21)26)10-16(24)23-8-6-22(7-9-23)12-13-2-4-15(19)5-3-13/h2-5,11H,6-10,12H2,1H3,(H,20,26)
• InChIKey: JCCSCJABLMSFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.034465335
• LogD (pH = 7.4): 0.68015105
• Log P: 0.70430934
• Molar Refractivity: 98.5726 cm^3
• Polarizability: 37.79934 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: 1.85
• LOG S: -3.53
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 4