2-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}pyridine-3-carbonitrile

• ChemBase ID: 505904
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: n1oc(cc1CCC)CNc1c(C#N)cccn1
• Canonical SMILES: CCCc1noc(c1)CNc1ncccc1C#N
• InChI: InChI=1S/C13H14N4O/c1-2-4-11-7-12(18-17-11)9-16-13-10(8-14)5-3-6-15-13/h3,5-7H,2,4,9H2,1H3,(H,15,16)
• InChIKey: VYLMNADTWYMWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}pyridine-3-carbonitrile
• Synonyms: 2-{[(3-propyl-5-isoxazolyl)methyl]amino}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.732872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9631721
• LogD (pH = 7.4): 1.9643841
• Log P: 1.9643996
• Molar Refractivity: 69.8815 cm^3
• Polarizability: 25.273714 Å^3
• Polar Surface Area: 74.74 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: 1.61
• LOG S: -2.6
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 5