6-[2-(3,4-dichlorophenyl)morpholin-4-yl]-9H-purine

• ChemBase ID: 565461
• Molecular Formular: C15H13Cl2N5O
• Molecular Mass: 350.20262
• Monoisotopic Mass: 349.04971542
• SMILES: c12c(N3CC(c4cc(c(cc4)Cl)Cl)OCC3)ncnc1[nH]cn2
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H13Cl2N5O/c16-10-2-1-9(5-11(10)17)12-6-22(3-4-23-12)15-13-14(19-7-18-13)20-8-21-15/h1-2,5,7-8,12H,3-4,6H2,(H,18,19,20,21)
• InChIKey: MMRIDXKQEJEJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]-9H-purine
• IUPAC Traditional name: 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]-9H-purine
• Synonyms: 6-[2-(3,4-dichlorophenyl)-4-morpholinyl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.837572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0748346
• LogD (pH = 7.4): 3.1751778
• Log P: 3.1797862
• Molar Refractivity: 89.2944 cm^3
• Polarizability: 34.08129 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -4.75
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2