4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,6-dimethylpyrimidin-2-amine

• ChemBase ID: 363246
• Molecular Formular: C16H18Cl2N4O
• Molecular Mass: 353.24632
• Monoisotopic Mass: 352.08576658
• SMILES: n1c(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(C)cc(n1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H18Cl2N4O/c1-10-7-15(21-16(19-2)20-10)22-5-6-23-14(9-22)11-3-4-12(17)13(18)8-11/h3-4,7-8,14H,5-6,9H2,1-2H3,(H,19,20,21)
• InChIKey: HKKJESFEMHNGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,6-dimethylpyrimidin-2-amine
• Synonyms: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N,6-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.99008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0154912
• LogD (pH = 7.4): 3.2525947
• Log P: 3.8090003
• Molar Refractivity: 95.1626 cm^3
• Polarizability: 35.149033 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.23
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3