5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase ID: 745310
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(N1C(CN(c2c(OC)cccc2)CC1)C)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-13-24(17-8-6-7-9-18(17)27-5)10-11-25(14)19(26)16-12-21-20(23(3)4)22-15(16)2/h6-9,12,14H,10-11,13H2,1-5H3
• InChIKey: CKPKNRKOQUVTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• Synonyms: 5-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2617471
• LogD (pH = 7.4): 2.2630548
• Log P: 2.2630715
• Molar Refractivity: 107.9908 cm^3
• Polarizability: 39.701366 Å^3
• Polar Surface Area: 61.8 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: 2.0
• LOG S: -3.6
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4