2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

• ChemBase ID: 735517
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CC(NCC1)C
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCNC(C1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-25-16-5-4-13(10-14(16)17(23)24)15-6-7-20-18(21-15)22-9-8-19-12(2)11-22/h4-7,10,12,19H,3,8-9,11H2,1-2H3,(H,23,24)
• InChIKey: LYNMDCZQLJKGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
• Synonyms: 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6023042
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.1315885
• LogD (pH = 7.4): 0.1200367
• Log P: 0.13424449
• Molar Refractivity: 95.5033 cm^3
• Polarizability: 37.31367 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.78
• LOG S: -4.07
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 5