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

• ChemBase ID: 539222
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(cc(c2nc(ncc2)NCCc2nc[nH]c2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H19N5O3/c1-2-26-16-4-3-12(9-14(16)17(24)25)15-6-8-21-18(23-15)20-7-5-13-10-19-11-22-13/h3-4,6,8-11H,2,5,7H2,1H3,(H,19,22)(H,24,25)(H,20,21,23)
• InChIKey: SKLXADIHIHNUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3833008
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.6996423
• LogD (pH = 7.4): -0.027534572
• Log P: 0.6952688
• Molar Refractivity: 97.8389 cm^3
• Polarizability: 37.33111 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.68
• LOG S: -3.21
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 8