(3R,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-ethylpiperidine-3,4-diol

• ChemBase ID: 653258
• Molecular Formular: C14H17ClN4O3
• Molecular Mass: 324.76278
• Monoisotopic Mass: 324.0989181
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cn2c(n1)ncc(c2)Cl
• InChI: InChI=1S/C14H17ClN4O3/c1-2-14(22)3-4-18(8-11(14)20)12(21)10-7-19-6-9(15)5-16-13(19)17-10/h5-7,11,20,22H,2-4,8H2,1H3/t11-,14-/m1/s1
• InChIKey: IWCLLFCKAGISAH-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47395986
• LogD (pH = 7.4): -0.47395423
• Log P: -0.4739537
• Molar Refractivity: 82.0778 cm^3
• Polarizability: 30.686434 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -2.79
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 2