2-ethoxy-5-(2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidin-4-yl)benzoic acid

• ChemBase ID: 776681
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(N2CC3N(CC2)CCC3)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H24N4O3/c1-2-27-18-6-5-14(12-16(18)19(25)26)17-7-8-21-20(22-17)24-11-10-23-9-3-4-15(23)13-24/h5-8,12,15H,2-4,9-11,13H2,1H3,(H,25,26)
• InChIKey: IYYPMAUBMGBPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}pyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-[2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)pyrimidin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6376328
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.30400595
• LogD (pH = 7.4): 0.29968283
• Log P: 0.3071622
• Molar Refractivity: 103.5904 cm^3
• Polarizability: 40.268143 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.38
• LOG S: -4.77
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5