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

• ChemBase ID: 384863
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-23-14-4-2-3-13(9-14)10-15-11-22(7-8-24-15)18-16-5-6-19-17(16)20-12-21-18/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,19,20,21)
• InChIKey: GXTCDDSDHBPBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4345366
• LogD (pH = 7.4): 2.7308593
• Log P: 2.9151905
• Molar Refractivity: 93.079 cm^3
• Polarizability: 35.423378 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.43
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 4