6-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 498942
• Molecular Formular: C14H17ClN4O2
• Molecular Mass: 308.76338
• Monoisotopic Mass: 308.10400348
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C14H17ClN4O2/c1-18-6-10(4-11(18)8-20)16-14(21)12-7-19-5-9(15)2-3-13(19)17-12/h2-3,5,7,10-11,20H,4,6,8H2,1H3,(H,16,21)/t10-,11+/m1/s1
• InChIKey: UJLXONACGGLQTL-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 6-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 6-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5924835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.087389
• LogD (pH = 7.4): -0.36210752
• Log P: 0.16027223
• Molar Refractivity: 80.8925 cm^3
• Polarizability: 30.532532 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -2.79
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 3