N-butyl-3-{[(3S)-3-acetamidopyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 454105
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(c(n2c(n1)cccc2)CN1C[C@@H](NC(=O)C)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CC[C@@H](C1)NC(=O)C)cccc2)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-10-23(3)20(27)19-17(25-11-7-6-8-18(25)22-19)14-24-12-9-16(13-24)21-15(2)26/h6-8,11,16H,4-5,9-10,12-14H2,1-3H3,(H,21,26)/t16-/m0/s1
• InChIKey: MAWKCFQYYJOPAK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-{[(3S)-3-acetamidopyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-butyl-3-{[(3S)-3-acetamidopyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-{[(3S)-3-(acetylamino)pyrrolidin-1-yl]methyl}-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.362335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9923175
• LogD (pH = 7.4): 0.4273766
• Log P: 0.59875375
• Molar Refractivity: 106.6902 cm^3
• Polarizability: 40.23531 Å^3
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.0
• LOG S: -3.22
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 7