(3R,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 604097
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C13H16N4O2/c1-9-6-17(8-13(9,2)19)11(18)10-7-16-5-3-4-14-12(16)15-10/h3-5,7,9,19H,6,8H2,1-2H3/t9-,13+/m1/s1
• InChIKey: SWITYABICUAMRP-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-3,4-dimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49087417
• LogD (pH = 7.4): -0.49086246
• Log P: -0.49086228
• Molar Refractivity: 71.2029 cm^3
• Polarizability: 26.234241 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.06
• LOG S: -1.5
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 1