4-[2,2-dimethyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)propyl]morpholine

• ChemBase ID: 448208
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCN(CC1)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C19H30N6O/c1-19(2,14-24-9-11-26-12-10-24)13-23-5-7-25(8-6-23)18-16-3-4-20-17(16)21-15-22-18/h3-4,15H,5-14H2,1-2H3,(H,20,21,22)
• InChIKey: WJZLRXIYHSFMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,2-dimethyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)propyl]morpholine
• IUPAC Traditional name: 4-[2,2-dimethyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)propyl]morpholine
• Synonyms: 4-[4-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Log P: 1.8973594
• Molar Refractivity: 105.2719 cm^3
• Polarizability: 40.448444 Å^3
• Polar Surface Area: 60.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.562621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2062778
• LogD (pH = 7.4): 0.75540215

供应商提供(Chembridge)

• Log P: 1.29
• LOG S: -1.91
• Polar Surface Area: 60.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1