5-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 750233
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: N1(c2nccnc2)CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C18H19N7/c1-2-4-20-16(3-1)18-22-11-15(12-23-18)14-24-7-9-25(10-8-24)17-13-19-5-6-21-17/h1-6,11-13H,7-10,14H2
• InChIKey: WJASPTGFBCJJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridin-2-ylpyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 0.83
• LOG S: -1.33
• Polar Surface Area: 70.93 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.19852163
• LogD (pH = 7.4): 1.3790373
• Log P: 1.4658362
• Molar Refractivity: 106.6955 cm^3
• Polarizability: 36.871243 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 4