1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-(2-methylphenyl)pyrrolidine

• ChemBase ID: 698452
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c12c(N3C(c4c(C)cccc4)CCC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C17H18N4O/c1-11-6-3-4-7-13(11)14-8-5-9-21(14)16-15-17(19-10-18-16)22-12(2)20-15/h3-4,6-7,10,14H,5,8-9H2,1-2H3
• InChIKey: JWVXFVGLRGLYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-(2-methylphenyl)pyrrolidine
• IUPAC Traditional name: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-(2-methylphenyl)pyrrolidine
• Synonyms: 2-methyl-7-[2-(2-methylphenyl)pyrrolidin-1-yl][1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2926571
• LogD (pH = 7.4): 3.29284
• Log P: 3.2928421
• Molar Refractivity: 85.3878 cm^3
• Polarizability: 32.27695 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.44
• LOG S: -4.29
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2