2-(3,4-dichlorophenyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)morpholine

• ChemBase ID: 752350
• Molecular Formular: C17H19Cl2N3O
• Molecular Mass: 352.25826
• Monoisotopic Mass: 351.0905176
• SMILES: c1(nc(nc(c1)CC)C)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H19Cl2N3O/c1-3-13-9-17(21-11(2)20-13)22-6-7-23-16(10-22)12-4-5-14(18)15(19)8-12/h4-5,8-9,16H,3,6-7,10H2,1-2H3
• InChIKey: ADAQLOYCCXSBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-(6-ethyl-2-methylpyrimidin-4-yl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5726109
• LogD (pH = 7.4): 4.7584047
• Log P: 4.855536
• Molar Refractivity: 94.2741 cm^3
• Polarizability: 35.752403 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -5.12
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3