3-{2-[(5-ethylpyrimidin-2-yl)amino]ethyl}-1,3-oxazinan-2-one

• ChemBase ID: 465818
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: C1(=O)N(CCNc2ncc(cn2)CC)CCCO1
• Canonical SMILES: CCc1cnc(nc1)NCCN1CCCOC1=O
• InChI: InChI=1S/C12H18N4O2/c1-2-10-8-14-11(15-9-10)13-4-6-16-5-3-7-18-12(16)17/h8-9H,2-7H2,1H3,(H,13,14,15)
• InChIKey: QSIIQRIQTMMTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(5-ethylpyrimidin-2-yl)amino]ethyl}-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-{2-[(5-ethylpyrimidin-2-yl)amino]ethyl}-1,3-oxazinan-2-one
• Synonyms: 3-{2-[(5-ethylpyrimidin-2-yl)amino]ethyl}-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.853592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91053146
• LogD (pH = 7.4): 0.91252893
• Log P: 0.91255444
• Molar Refractivity: 69.3146 cm^3
• Polarizability: 25.54678 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.14
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5