2-(2-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 407770
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H17N5O3/c1-2-3-12-9-13(25-22-12)10-20-17-19-7-5-14(21-17)15-8-11(16(23)24)4-6-18-15/h4-9H,2-3,10H2,1H3,(H,23,24)(H,19,20,21)
• InChIKey: COFUVERVAYFOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6648533
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.43805405
• LogD (pH = 7.4): -1.0014492
• Log P: 2.0120797
• Molar Refractivity: 92.1051 cm^3
• Polarizability: 34.946247 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.79
• LOG S: -3.2
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 7