4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,3-dimethylpiperazin-2-one

• ChemBase ID: 520920
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: C1(=O)C(N(Cc2cnc(nc2)COC)CCN1C)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(C(=O)C1C)C
• InChI: InChI=1S/C13H20N4O2/c1-10-13(18)16(2)4-5-17(10)8-11-6-14-12(9-19-3)15-7-11/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: YHMOLMHHTBDXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,3-dimethylpiperazin-2-one
• IUPAC Traditional name: 4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,3-dimethylpiperazin-2-one
• Synonyms: 4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,3-dimethylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.48075676
• LogD (pH = 7.4): -0.19367513
• Log P: -0.18845563
• Molar Refractivity: 72.5679 cm^3
• Polarizability: 27.823124 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.1
• LOG S: -1.5
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4