4-ethyl-5-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidine

• ChemBase ID: 763793
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: c1(N2CC(C2)c2ccncc2)nc(c(cn1)C)CC
• Canonical SMILES: CCc1nc(ncc1C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C15H18N4/c1-3-14-11(2)8-17-15(18-14)19-9-13(10-19)12-4-6-16-7-5-12/h4-8,13H,3,9-10H2,1-2H3
• InChIKey: SUNNAMCVBQHNLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-ethyl-5-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidine
• Synonyms: 4-ethyl-5-methyl-2-[3-(4-pyridinyl)-1-azetidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2715993
• LogD (pH = 7.4): 2.46258
• Log P: 2.4657826
• Molar Refractivity: 76.6074 cm^3
• Polarizability: 28.457598 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -1.94
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3