2-{2-[bis(propan-2-yl)carbamoyl]phenyl}pyridine-4-carboxylic acid

• ChemBase ID: 468208
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C(=O)(c1c(c2cc(C(=O)O)ccn2)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1nccc(c1)C(=O)O)C(C)C)C
• InChI: InChI=1S/C19H22N2O3/c1-12(2)21(13(3)4)18(22)16-8-6-5-7-15(16)17-11-14(19(23)24)9-10-20-17/h5-13H,1-4H3,(H,23,24)
• InChIKey: BCFOZSOWQCNBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[bis(propan-2-yl)carbamoyl]phenyl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(diisopropylcarbamoyl)phenyl]pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(diisopropylamino)carbonyl]phenyl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5994341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3876915
• LogD (pH = 7.4): -0.054872494
• Log P: 3.2909904
• Molar Refractivity: 93.1281 cm^3
• Polarizability: 36.59066 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.54
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5