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

• ChemBase ID: 777745
• Molecular Formular: C11H17N5O2
• Molecular Mass: 251.28498
• Monoisotopic Mass: 251.13822481
• SMILES: C1(=O)N(CCNc2ncnc(c2)COC)CCN1
• Canonical SMILES: COCc1cc(NCCN2CCNC2=O)ncn1
• InChI: InChI=1S/C11H17N5O2/c1-18-7-9-6-10(15-8-14-9)12-2-4-16-5-3-13-11(16)17/h6,8H,2-5,7H2,1H3,(H,13,17)(H,12,14,15)
• InChIKey: NIWFDNUPQGQADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.250581
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.97774935
• LogD (pH = 7.4): -0.9618431
• Log P: -0.9616358
• Molar Refractivity: 68.1692 cm^3
• Polarizability: 24.938684 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -1.05
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6