5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase ID: 418805
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(CN(C(=O)c2c(nc(nc2)C)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-16(12-21-15(2)22-14)19(25)23-10-11-24(20(3,4)13-23)17-8-6-7-9-18(17)26-5/h6-9,12H,10-11,13H2,1-5H3
• InChIKey: RARQVZMEIUAWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC Traditional name: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2,4-dimethylpyrimidine
• Synonyms: 5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2,4-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1967638
• LogD (pH = 7.4): 2.1972477
• Log P: 2.197254
• Molar Refractivity: 102.8788 cm^3
• Polarizability: 38.480377 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -3.0
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3