4-(5-fluoro-2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrimidin-4-yl)morpholine

• ChemBase ID: 510239
• Molecular Formular: C18H27FN4O2
• Molecular Mass: 350.4309832
• Monoisotopic Mass: 350.21180434
• SMILES: n1c(c(cnc1OC(CN1CCCC1)CCC=C)F)N1CCOCC1
• Canonical SMILES: C=CCCC(Oc1ncc(c(n1)N1CCOCC1)F)CN1CCCC1
• InChI: InChI=1S/C18H27FN4O2/c1-2-3-6-15(14-22-7-4-5-8-22)25-18-20-13-16(19)17(21-18)23-9-11-24-12-10-23/h2,13,15H,1,3-12,14H2
• InChIKey: XOUSZAHAZHTWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.018115077
• LogD (pH = 7.4): 1.6688424
• Log P: 3.146242
• Molar Refractivity: 96.9135 cm^3
• Polarizability: 36.354248 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.23
• LOG S: -3.51
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8