2,2-diethyl-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}morpholine

• ChemBase ID: 667481
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(ncc(CN2CC(OCC2)(CC)CC)cn1)c1ncccc1
• Canonical SMILES: CCC1(CC)OCCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H24N4O/c1-3-18(4-2)14-22(9-10-23-18)13-15-11-20-17(21-12-15)16-7-5-6-8-19-16/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3
• InChIKey: TWWQPDUHSOEXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0601678
• LogD (pH = 7.4): 2.5386007
• Log P: 2.7426507
• Molar Refractivity: 101.3267 cm^3
• Polarizability: 35.99764 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -2.43
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5