2-[2-(4-ethoxyphenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase ID: 617183
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: n1c(c2cc(C(=O)O)ccn2)ccnc1COc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)OCc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H17N3O4/c1-2-25-14-3-5-15(6-4-14)26-12-18-21-10-8-16(22-18)17-11-13(19(23)24)7-9-20-17/h3-11H,2,12H2,1H3,(H,23,24)
• InChIKey: HHIBIXYAEROSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-ethoxyphenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(4-ethoxyphenoxymethyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(4-ethoxyphenoxy)methyl]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.587912
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0565848
• LogD (pH = 7.4): -0.4209869
• Log P: 2.9660785
• Molar Refractivity: 94.0121 cm^3
• Polarizability: 37.39515 Å^3
• Polar Surface Area: 94.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.62
• LOG S: -4.0
• Polar Surface Area: 94.43 Å^2
• Rotatable Bonds: 7