2-ethoxy-5-(2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase ID: 827946
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(cc(c2nc(ncc2)NCCc2ncnn2C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCc1ncnn1C
• InChI: InChI=1S/C18H20N6O3/c1-3-27-15-5-4-12(10-13(15)17(25)26)14-6-8-19-18(23-14)20-9-7-16-21-11-22-24(16)2/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,25,26)(H,19,20,23)
• InChIKey: UVJFDYMYDBANSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-{[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-(2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4491563
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.029704936
• LogD (pH = 7.4): -1.471236
• Log P: 1.0177072
• Molar Refractivity: 112.8108 cm^3
• Polarizability: 38.21544 Å^3
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.35
• LOG S: -3.04
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 8