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

• ChemBase ID: 464333
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nc(c2ccncc2)ccn1)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)c1nccc(n1)c1ccncc1
• InChI: InChI=1S/C21H23N5O/c1-2-4-19(5-3-1)27-17-16-25-12-14-26(15-13-25)21-23-11-8-20(24-21)18-6-9-22-10-7-18/h1-11H,12-17H2
• InChIKey: BGAVWTRYWKYHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2401072
• LogD (pH = 7.4): 2.84549
• Log P: 3.1431377
• Molar Refractivity: 106.3065 cm^3
• Polarizability: 41.87705 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.3
• LOG S: -3.28
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6