2-({[(3R,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase ID: 839080
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(C)nc2n1ccc(c2)C)CC
• InChI: InChI=1S/C20H30N4O3/c1-4-22(7-8-25)10-16-11-23(12-17(16)13-26)20(27)19-15(3)21-18-9-14(2)5-6-24(18)19/h5-6,9,16-17,25-26H,4,7-8,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: SYVYBTWZJGBKJE-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-1-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195411
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0440392
• LogD (pH = 7.4): -2.529575
• Log P: -0.65671366
• Molar Refractivity: 107.2301 cm^3
• Polarizability: 40.123432 Å^3
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.28
• LOG S: -3.48
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 7