4-methyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 446986
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CC(C1)Oc1ccccc1C)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c1-14-6-3-4-8-19(14)27-17-12-25(13-17)21(26)18-11-23-20(24-15(18)2)16-7-5-9-22-10-16/h3-11,17H,12-13H2,1-2H3
• InChIKey: WXUFSTWOMZIOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 4-methyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• Synonyms: 4-methyl-5-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5911946
• LogD (pH = 7.4): 2.5993986
• Log P: 2.5995045
• Molar Refractivity: 112.7344 cm^3
• Polarizability: 39.352955 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.66
• LOG S: -3.25
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4