1-[4-methyl-2-({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase ID: 751285
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1c(cc(o1)CNc1nc(c(cn1)C(=O)C)C)C(C)C
• Canonical SMILES: CC(c1noc(c1)CNc1ncc(c(n1)C)C(=O)C)C
• InChI: InChI=1S/C14H18N4O2/c1-8(2)13-5-11(20-18-13)6-15-14-16-7-12(10(4)19)9(3)17-14/h5,7-8H,6H2,1-4H3,(H,15,16,17)
• InChIKey: CWJWWLBBZNTNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-(2-{[(3-isopropyl-1,2-oxazol-5-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone
• Synonyms: 1-(2-{[(3-isopropylisoxazol-5-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2724385
• LogD (pH = 7.4): 1.2742062
• Log P: 1.2742292
• Molar Refractivity: 77.5814 cm^3
• Polarizability: 28.075777 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.69
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5