5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 760840
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(onc(c1)C)C1N(Cc2cnc(nc2)c2ncccc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H19N5O/c1-13-9-17(24-22-13)16-6-4-8-23(16)12-14-10-20-18(21-11-14)15-5-2-3-7-19-15/h2-3,5,7,9-11,16H,4,6,8,12H2,1H3
• InChIKey: PZPOXTAAGYGKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.16512662
• LogD (pH = 7.4): 1.8162804
• Log P: 2.1845765
• Molar Refractivity: 101.882 cm^3
• Polarizability: 35.262783 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.96
• LOG S: -1.36
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4