2-(3-phenylpiperazin-1-yl)-4-(pyridin-2-yl)pyrimidine

• ChemBase ID: 863184
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: c1(nc(c2ncccc2)ccn1)N1CC(NCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1NCCN(C1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H19N5/c1-2-6-15(7-3-1)18-14-24(13-12-21-18)19-22-11-9-17(23-19)16-8-4-5-10-20-16/h1-11,18,21H,12-14H2
• InChIKey: PLXQIBMKHQZGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpiperazin-1-yl)-4-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 2-(3-phenylpiperazin-1-yl)-4-(pyridin-2-yl)pyrimidine
• Synonyms: 2-(3-phenyl-1-piperazinyl)-4-(2-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5487507
• LogD (pH = 7.4): 2.2488596
• Log P: 3.2861307
• Molar Refractivity: 94.3704 cm^3
• Polarizability: 37.54575 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -2.69
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3