2-{4-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 313285
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(C(=O)N2CCN(c3c(C#N)cccn3)CC2)c(ocn1)C(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C17H19N5O2/c1-12(2)15-14(20-11-24-15)17(23)22-8-6-21(7-9-22)16-13(10-18)4-3-5-19-16/h3-5,11-12H,6-9H2,1-2H3
• InChIKey: PLUFIGCINAHIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-(5-isopropyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-{4-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6562797
• LogD (pH = 7.4): 1.6571465
• Log P: 1.6571575
• Molar Refractivity: 89.8393 cm^3
• Polarizability: 32.950226 Å^3
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.06
• LOG S: -3.1
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 3