4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine

• ChemBase ID: 746042
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(C2N(Cc3nc(ncc3)CC)CCC2)c(onc1C)C
• Canonical SMILES: CCc1nccc(n1)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C16H22N4O/c1-4-15-17-8-7-13(18-15)10-20-9-5-6-14(20)16-11(2)19-21-12(16)3/h7-8,14H,4-6,9-10H2,1-3H3
• InChIKey: OMIGUTPPTGZYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine
• IUPAC Traditional name: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine
• Synonyms: 4-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-2-ethylpyrimidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8147305
• LogD (pH = 7.4): 2.1450877
• Log P: 2.2768688
• Molar Refractivity: 83.0011 cm^3
• Polarizability: 31.24682 Å^3
• Polar Surface Area: 55.05 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.67
• LOG S: -0.85
• Polar Surface Area: 55.05 Å^2