methyl 2-[1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate

• ChemBase ID: 376140
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(N2CC(CC(=O)OC)CC2)c(c(ncn1)C)C
• Canonical SMILES: COC(=O)CC1CCN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C13H19N3O2/c1-9-10(2)14-8-15-13(9)16-5-4-11(7-16)6-12(17)18-3/h8,11H,4-7H2,1-3H3
• InChIKey: GBJZHEFXPCXOPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate
• Synonyms: methyl [1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9640626
• LogD (pH = 7.4): 1.4270936
• Log P: 1.4380196
• Molar Refractivity: 70.1452 cm^3
• Polarizability: 26.149876 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.27
• LOG S: -2.76
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4