ethyl 2-{[5-(2,5-dihydro-1H-pyrrol-1-ylmethyl)pyrimidin-2-yl](methyl)amino}acetate

• ChemBase ID: 477787
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: c1(ncc(CN2CC=CC2)cn1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN1CC=CC1)C
• InChI: InChI=1S/C14H20N4O2/c1-3-20-13(19)11-17(2)14-15-8-12(9-16-14)10-18-6-4-5-7-18/h4-5,8-9H,3,6-7,10-11H2,1-2H3
• InChIKey: AAILLWUWAUVRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[5-(2,5-dihydro-1H-pyrrol-1-ylmethyl)pyrimidin-2-yl](methyl)amino}acetate
• IUPAC Traditional name: ethyl 2-{[5-(2,5-dihydropyrrol-1-ylmethyl)pyrimidin-2-yl](methyl)amino}acetate
• Synonyms: ethyl [[5-(2,5-dihydro-1H-pyrrol-1-ylmethyl)pyrimidin-2-yl](methyl)amino]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6004775
• LogD (pH = 7.4): 0.8967054
• Log P: 1.1143382
• Molar Refractivity: 79.5915 cm^3
• Polarizability: 29.41415 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -1.14
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7