2-(6-methoxynaphthalen-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine

• ChemBase ID: 544410
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4O2/c1-26-17-5-4-14-10-16(3-2-15(14)11-17)19-12-25(8-9-27-19)21-18-6-7-22-20(18)23-13-24-21/h2-7,10-11,13,19H,8-9,12H2,1H3,(H,22,23,24)
• InChIKey: JWEIBUHXJSZNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxynaphthalen-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 2-(6-methoxynaphthalen-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine
• Synonyms: 4-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1368222
• LogD (pH = 7.4): 3.4324281
• Log P: 3.6160061
• Molar Refractivity: 104.7742 cm^3
• Polarizability: 41.17545 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -5.76
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3