2-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 580775
• Molecular Formular: C19H19ClN4O
• Molecular Mass: 354.83336
• Monoisotopic Mass: 354.12473893
• SMILES: c1(oc(cc1)CN1CCN(c2ncccn2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H19ClN4O/c20-16-4-1-3-15(13-16)18-6-5-17(25-18)14-23-9-11-24(12-10-23)19-21-7-2-8-22-19/h1-8,13H,9-12,14H2
• InChIKey: VLHRSTKKJBMSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 2-(4-{[5-(3-chlorophenyl)-2-furyl]methyl}piperazin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8378417
• LogD (pH = 7.4): 3.384316
• Log P: 3.6396759
• Molar Refractivity: 99.969 cm^3
• Polarizability: 38.954124 Å^3
• Polar Surface Area: 45.4 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: 3.59
• LOG S: -3.84
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4