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

• ChemBase ID: 494608
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C20H21N5O/c1-26-17-7-5-16(6-8-17)24-12-14-25(15-13-24)20-22-11-9-19(23-20)18-4-2-3-10-21-18/h2-11H,12-15H2,1H3
• InChIKey: DNDYWDJJPNCYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.61049
• LogD (pH = 7.4): 3.6182873
• Log P: 3.6183875
• Molar Refractivity: 102.344 cm^3
• Polarizability: 39.64058 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.59
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4