methyl 4-[4-(trimethylpyrimidin-4-yl)piperazin-1-yl]benzoate

• ChemBase ID: 597786
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-14(2)20-15(3)21-18(13)23-11-9-22(10-12-23)17-7-5-16(6-8-17)19(24)25-4/h5-8H,9-12H2,1-4H3
• InChIKey: RADNMBGBQXQKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(trimethylpyrimidin-4-yl)piperazin-1-yl]benzoate
• IUPAC Traditional name: methyl 4-[4-(trimethylpyrimidin-4-yl)piperazin-1-yl]benzoate
• Synonyms: methyl 4-[4-(2,5,6-trimethyl-4-pyrimidinyl)-1-piperazinyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6962373
• LogD (pH = 7.4): 3.873518
• Log P: 3.963112
• Molar Refractivity: 100.2954 cm^3
• Polarizability: 36.760647 Å^3
• Polar Surface Area: 58.56 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: 3.08
• LOG S: -4.31
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4