4-({3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methyl)morpholine

• ChemBase ID: 663002
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1c(c2cc(CN3CCOCC3)ccc2)nccc1c1c(nc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H24N4O/c1-16-6-7-20(17(2)24-16)21-8-9-23-22(25-21)19-5-3-4-18(14-19)15-26-10-12-27-13-11-26/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: JEQCYYCGCHLYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methyl)morpholine
• IUPAC Traditional name: 4-({3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]phenyl}methyl)morpholine
• Synonyms: 4-{3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]benzyl}morpholine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4042321
• LogD (pH = 7.4): 3.1323879
• Log P: 3.2492077
• Molar Refractivity: 117.5409 cm^3
• Polarizability: 43.160744 Å^3
• Polar Surface Area: 51.14 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.66
• LOG S: -3.09
• Polar Surface Area: 51.14 Å^2