5-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 713449
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(C(CN(Cc2cnc(nc2)C(C)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)20-22-12-17(13-23-20)14-24-10-11-25(21(3,4)15-24)18-8-6-7-9-19(18)26-5/h6-9,12-13,16H,10-11,14-15H2,1-5H3
• InChIKey: RIYUFCFWNVLFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-5-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}pyrimidine
• Synonyms: 2-isopropyl-5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0425978
• LogD (pH = 7.4): 3.6012535
• Log P: 3.865292
• Molar Refractivity: 107.1596 cm^3
• Polarizability: 40.93311 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -3.31
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5