1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(2-methoxyphenoxy)azetidine

• ChemBase ID: 698182
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(c2c3c(ncn2)CCC3)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H19N3O2/c1-21-15-7-2-3-8-16(15)22-12-9-20(10-12)17-13-5-4-6-14(13)18-11-19-17/h2-3,7-8,11-12H,4-6,9-10H2,1H3
• InChIKey: ZEGJODZPIVVAGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(2-methoxyphenoxy)azetidine
• IUPAC Traditional name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(2-methoxyphenoxy)azetidine
• Synonyms: 4-[3-(2-methoxyphenoxy)-1-azetidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7087307
• LogD (pH = 7.4): 3.0029964
• Log P: 3.0084589
• Molar Refractivity: 84.6384 cm^3
• Polarizability: 31.90304 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.28
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4