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

• ChemBase ID: 847789
• Molecular Formular: C18H15N3O4
• Molecular Mass: 337.3294
• Monoisotopic Mass: 337.10625598
• SMILES: n1c(c2cc(C(=O)O)ccn2)ccnc1COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H15N3O4/c1-24-13-2-4-14(5-3-13)25-11-17-20-9-7-15(21-17)16-10-12(18(22)23)6-8-19-16/h2-10H,11H2,1H3,(H,22,23)
• InChIKey: FNDNMYBXQMZNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.587912
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.70680076
• LogD (pH = 7.4): -0.77077097
• Log P: 2.6162944
• Molar Refractivity: 89.2635 cm^3
• Polarizability: 35.555634 Å^3
• Polar Surface Area: 94.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.09
• LOG S: -3.44
• Polar Surface Area: 94.43 Å^2
• Rotatable Bonds: 6