methyl (2S,4R)-4-(2,6-dimethylpyrimidine-4-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 717488
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nc(nc(c2)C)C)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C14H20N4O3/c1-8-5-11(16-9(2)15-8)13(19)17-10-6-12(14(20)21-4)18(3)7-10/h5,10,12H,6-7H2,1-4H3,(H,17,19)/t10-,12+/m1/s1
• InChIKey: IJGVHVCXLRQHCC-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(2,6-dimethylpyrimidine-4-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(2,6-dimethylpyrimidine-4-amido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-{[(2,6-dimethylpyrimidin-4-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4779763
• LogD (pH = 7.4): -0.10586689
• Log P: -0.09829403
• Molar Refractivity: 76.726 cm^3
• Polarizability: 29.424305 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -2.23
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4