2-ethoxy-5-(2-{[2-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase ID: 671110
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: c1(cc(c2nc(ncc2)NCCc2nc(cs2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCc1scc(n1)C
• InChI: InChI=1S/C19H20N4O3S/c1-3-26-16-5-4-13(10-14(16)18(24)25)15-6-8-20-19(23-15)21-9-7-17-22-12(2)11-27-17/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,24,25)(H,20,21,23)
• InChIKey: WUOZFLOYWMOSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5590494
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0196393
• LogD (pH = 7.4): -0.42170164
• Log P: 2.0263157
• Molar Refractivity: 104.5332 cm^3
• Polarizability: 40.051712 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.52
• LOG S: -5.01
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 8