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

• ChemBase ID: 835228
• Molecular Formular: C16H10ClN3O2
• Molecular Mass: 311.7225
• Monoisotopic Mass: 311.04615426
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H10ClN3O2/c17-12-3-1-10(2-4-12)15-19-8-6-13(20-15)14-9-11(16(21)22)5-7-18-14/h1-9H,(H,21,22)
• InChIKey: JWYIRVDGJXTLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[2-(4-chlorophenyl)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5903308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8222612
• LogD (pH = 7.4): 0.3447076
• Log P: 3.7317667
• Molar Refractivity: 92.4297 cm^3
• Polarizability: 33.064743 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -4.45
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 3