5-chloro-2-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 730272
• Molecular Formular: C16H21ClN4O
• Molecular Mass: 320.81714
• Monoisotopic Mass: 320.14038899
• SMILES: c1(N2CCN(Cc3oc(cc3)CCC)CC2)ncc(cn1)Cl
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(CC1)c1ncc(cn1)Cl
• InChI: InChI=1S/C16H21ClN4O/c1-2-3-14-4-5-15(22-14)12-20-6-8-21(9-7-20)16-18-10-13(17)11-19-16/h4-5,10-11H,2-3,6-9,12H2,1H3
• InChIKey: FZVBBRKPDGJGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 5-chloro-2-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}pyrimidine
• Synonyms: 5-chloro-2-{4-[(5-propyl-2-furyl)methyl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7719365
• LogD (pH = 7.4): 3.105661
• Log P: 3.2391016
• Molar Refractivity: 89.23 cm^3
• Polarizability: 33.49051 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -3.16
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5