4-{4-ethyl-6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidin-2-yl}morpholine

• ChemBase ID: 639562
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: n1c(nc(cc1N1CCN(CC1)CC=C)CC)N1CCOCC1
• Canonical SMILES: C=CCN1CCN(CC1)c1cc(CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H27N5O/c1-3-5-20-6-8-21(9-7-20)16-14-15(4-2)18-17(19-16)22-10-12-23-13-11-22/h3,14H,1,4-13H2,2H3
• InChIKey: PVJKVYJJRSBAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-ethyl-6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidin-2-yl}morpholine
• IUPAC Traditional name: 4-{4-ethyl-6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyrimidin-2-yl}morpholine
• Synonyms: 4-[4-(4-allylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.37797588
• LogD (pH = 7.4): 2.2794697
• Log P: 2.7308416
• Molar Refractivity: 95.3447 cm^3
• Polarizability: 35.19428 Å^3
• Polar Surface Area: 44.73 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: 2.01
• LOG S: -2.22
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5