5-{2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 681366
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O4/c1-19(2)12-22(16(24)10-13-11-20-18(26)21-17(13)25)8-9-23(19)14-6-4-5-7-15(14)27-3/h4-7,11H,8-10,12H2,1-3H3,(H2,20,21,25,26)
• InChIKey: TWTOMIHVSKDFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5824488
• LogD (pH = 7.4): 0.580432
• Log P: 0.5827161
• Molar Refractivity: 100.2772 cm^3
• Polarizability: 38.063236 Å^3
• Polar Surface Area: 90.98 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: 1.62
• LOG S: -3.3
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 4