5-[3-(pyrazin-2-yl)-1H-pyrazol-1-yl]pyrimidine

• ChemBase ID: 653908
• Molecular Formular: C11H8N6
• Molecular Mass: 224.22142
• Monoisotopic Mass: 224.08104429
• SMILES: n1n(ccc1c1nccnc1)c1cncnc1
• Canonical SMILES: c1ncc(nc1)c1ccn(n1)c1cncnc1
• InChI: InChI=1S/C11H8N6/c1-4-17(9-5-13-8-14-6-9)16-10(1)11-7-12-2-3-15-11/h1-8H
• InChIKey: AYAAVODSYHHYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyrazin-2-yl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC Traditional name: 5-[3-(pyrazin-2-yl)pyrazol-1-yl]pyrimidine
• Synonyms: 5-(3-pyrazin-2-yl-1H-pyrazol-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.11909572
• LogD (pH = 7.4): 0.11913463
• Log P: 0.11913512
• Molar Refractivity: 61.1624 cm^3
• Polarizability: 24.800676 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.53
• LOG S: -1.28
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 2