2-[4-(pyrazin-2-yl)piperazin-1-yl]-4-(pyridin-2-yl)pyrimidine

• ChemBase ID: 691361
• Molecular Formular: C17H17N7
• Molecular Mass: 319.36378
• Monoisotopic Mass: 319.15454358
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCN(c2nccnc2)CC1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C17H17N7/c1-2-5-19-14(3-1)15-4-6-21-17(22-15)24-11-9-23(10-12-24)16-13-18-7-8-20-16/h1-8,13H,9-12H2
• InChIKey: DHZIPVRBONTJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrazin-2-yl)piperazin-1-yl]-4-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 2-[4-(pyrazin-2-yl)piperazin-1-yl]-4-(pyridin-2-yl)pyrimidine
• Synonyms: 2-[4-(2-pyrazinyl)-1-piperazinyl]-4-(2-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.933262
• LogD (pH = 7.4): 1.9351473
• Log P: 1.9351714
• Molar Refractivity: 91.8805 cm^3
• Polarizability: 35.31657 Å^3
• Polar Surface Area: 70.93 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: 1.34
• LOG S: -3.3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 3