3-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 560188
• Molecular Formular: C11H16N4O3
• Molecular Mass: 252.26974
• Monoisotopic Mass: 252.12224039
• SMILES: C1(=O)N(CCNc2ncnc(c2)COC)CCO1
• Canonical SMILES: COCc1cc(NCCN2CCOC2=O)ncn1
• InChI: InChI=1S/C11H16N4O3/c1-17-7-9-6-10(14-8-13-9)12-2-3-15-4-5-18-11(15)16/h6,8H,2-5,7H2,1H3,(H,12,13,14)
• InChIKey: GSPVVNIFWGKGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.480495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2485885
• LogD (pH = 7.4): -0.23268192
• Log P: -0.2324752
• Molar Refractivity: 66.2194 cm^3
• Polarizability: 24.519411 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.32
• LOG S: -1.72
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6