methyl 2-{methyl[1-(pyridin-4-yl)ethyl]carbamoyl}acetate

• ChemBase ID: 793244
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(N(C(c1ccncc1)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C12H16N2O3/c1-9(10-4-6-13-7-5-10)14(2)11(15)8-12(16)17-3/h4-7,9H,8H2,1-3H3
• InChIKey: PUILWOPWONKKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{methyl[1-(pyridin-4-yl)ethyl]carbamoyl}acetate
• IUPAC Traditional name: methyl 2-{methyl[1-(pyridin-4-yl)ethyl]carbamoyl}acetate
• Synonyms: methyl 3-[methyl(1-pyridin-4-ylethyl)amino]-3-oxopropanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.523258
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27034125
• LogD (pH = 7.4): 0.3769659
• Log P: 0.37856203
• Molar Refractivity: 62.247 cm^3
• Polarizability: 24.316626 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.08
• LOG S: -1.0
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5