5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridin-2-amine

• ChemBase ID: 478408
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: n1c(onc1C(C)C)c1cnc(NCc2cc(no2)c2cnccc2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C19H18N6O2/c1-12(2)18-23-19(27-25-18)14-5-6-17(21-10-14)22-11-15-8-16(24-26-15)13-4-3-7-20-9-13/h3-10,12H,11H2,1-2H3,(H,21,22)
• InChIKey: VNRZEWMTHJKFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyridin-2-amine
• Synonyms: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.91517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2418783
• LogD (pH = 7.4): 3.3650362
• Log P: 3.3668072
• Molar Refractivity: 112.4913 cm^3
• Polarizability: 38.875374 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.15
• LOG S: -5.45
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5