(2S,4R)-N-ethyl-4-{imidazo[1,2-a]pyridine-3-amido}-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 780199
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(n2c(nc1)cccc2)C(=O)N[C@@H]1C[C@H](N(C1)C/C(=C/C)/C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C(=C/C)/C)NC(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C20H27N5O2/c1-4-14(3)12-24-13-15(10-16(24)19(26)21-5-2)23-20(27)17-11-22-18-8-6-7-9-25(17)18/h4,6-9,11,15-16H,5,10,12-13H2,1-3H3,(H,21,26)(H,23,27)/b14-4+/t15-,16+/m1/s1
• InChIKey: WLMOZDBDTNSPRX-DLQHBUTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-{imidazo[1,2-a]pyridine-3-amido}-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-{imidazo[1,2-a]pyridine-3-amido}-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl}imidazo[1,2-a]pyridine-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7911574
• LogD (pH = 7.4): 0.45369586
• Log P: 0.5454404
• Molar Refractivity: 106.7903 cm^3
• Polarizability: 39.993614 Å^3
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.09
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 6