1-(2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 326011
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H26N4O3/c1-14-7-15(2)9-18(8-14)11-23-5-6-24(12-19(23)26)20(27)13-25-17(4)10-16(3)22-21(25)28/h7-10H,5-6,11-13H2,1-4H3
• InChIKey: MBMMCDOEOQQEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{2-[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.124033
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8519939
• LogD (pH = 7.4): 0.85199404
• Log P: 0.85199404
• Molar Refractivity: 108.3975 cm^3
• Polarizability: 40.464996 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -3.0
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4