2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine

• ChemBase ID: 674046
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c1(ncccn1)OC(CN1CCCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncccn1)CN1CCCC1
• InChI: InChI=1S/C14H21N3O/c1-2-3-7-13(12-17-10-4-5-11-17)18-14-15-8-6-9-16-14/h2,6,8-9,13H,1,3-5,7,10-12H2
• InChIKey: PHUDGXKHXJWDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine
• IUPAC Traditional name: 2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidine
• Synonyms: 2-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.66117203
• LogD (pH = 7.4): 0.9501308
• Log P: 2.5195389
• Molar Refractivity: 72.8805 cm^3
• Polarizability: 28.19628 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -2.29
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 7