2-(3,4-dichlorophenyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine

• ChemBase ID: 746083
• Molecular Formular: C16H14Cl2N4O
• Molecular Mass: 349.21456
• Monoisotopic Mass: 348.05446645
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H14Cl2N4O/c17-12-2-1-10(7-13(12)18)14-8-22(5-6-23-14)16-11-3-4-19-15(11)20-9-21-16/h1-4,7,9,14H,5-6,8H2,(H,19,20,21)
• InChIKey: FQKVUKSNMDLXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.513106
• LogD (pH = 7.4): 3.808712
• Log P: 3.99229
• Molar Refractivity: 91.4704 cm^3
• Polarizability: 34.9296 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.5
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2