4-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine

• ChemBase ID: 857727
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H21N5O/c1-2-4-18-16(3-1)17-19-9-14(10-20-17)11-21-12-15(13-21)22-5-7-23-8-6-22/h1-4,9-10,15H,5-8,11-13H2
• InChIKey: GJGNYLRYNULQHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine
• IUPAC Traditional name: 4-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine
• Synonyms: 4-{1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]azetidin-3-yl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.34994596
• LogD (pH = 7.4): 0.9559218
• Log P: 1.0788499
• Molar Refractivity: 98.942 cm^3
• Polarizability: 34.945824 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.79
• LOG S: 0.21
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4