2-(2-{[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 679443
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: n1c(noc1CC)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CCc1onc(n1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H16N6O3/c1-2-14-21-13(22-25-14)5-8-19-16-18-7-4-11(20-16)12-9-10(15(23)24)3-6-17-12/h3-4,6-7,9H,2,5,8H2,1H3,(H,23,24)(H,18,19,20)
• InChIKey: ASTDYBWDJFKILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6758919
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.108437754
• LogD (pH = 7.4): -1.3691772
• Log P: 1.6601294
• Molar Refractivity: 90.86 cm^3
• Polarizability: 34.02709 Å^3
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.02
• LOG S: -2.55
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 7