4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 792194
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C22H26N4O2/c1-14-4-5-17(10-15(14)2)12-25-8-9-26(13-20(25)27)22(28)19-11-23-21(18-6-7-18)24-16(19)3/h4-5,10-11,18H,6-9,12-13H2,1-3H3
• InChIKey: LGACJUSPZQNMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• Synonyms: 4-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-1-(3,4-dimethylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.404135
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4747694
• LogD (pH = 7.4): 2.4748623
• Log P: 2.4748635
• Molar Refractivity: 108.6354 cm^3
• Polarizability: 40.671173 Å^3
• Polar Surface Area: 66.4 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: 1.15
• LOG S: -2.94
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4