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

• ChemBase ID: 497258
• Molecular Formular: C15H14Cl2N6O
• Molecular Mass: 365.21726
• Monoisotopic Mass: 364.06061446
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Nc1nc(N2CCOC(C2)c2ccc(c(c2)Cl)Cl)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H14Cl2N6O/c16-9-2-1-8(5-10(9)17)11-6-23(3-4-24-11)14-12-13(20-7-19-12)21-15(18)22-14/h1-2,5,7,11H,3-4,6H2,(H3,18,19,20,21,22)
• InChIKey: XKMPBENKGQIIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.703006
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0293288
• LogD (pH = 7.4): 3.0276988
• Log P: 3.0296462
• Molar Refractivity: 93.9408 cm^3
• Polarizability: 35.23467 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -4.73
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2