2-{2-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine

• ChemBase ID: 384794
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(=O)c2noc(c2)CC(C)C)C(c2n(ccc2)CC1)c1ncccc1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCn2c(C1c1ccccn1)ccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-14(2)12-15-13-17(22-26-15)20(25)24-11-10-23-9-5-7-18(23)19(24)16-6-3-4-8-21-16/h3-9,13-14,19H,10-12H2,1-2H3
• InChIKey: ZPZYCIASCADKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• IUPAC Traditional name: 2-{2-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• Synonyms: 2-[(5-isobutylisoxazol-3-yl)carbonyl]-1-pyridin-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0465658
• LogD (pH = 7.4): 3.0519743
• Log P: 3.0520437
• Molar Refractivity: 98.6785 cm^3
• Polarizability: 37.234035 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -2.4
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4