N-butyl-3-({4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 698121
• Molecular Formular: C22H34N6O2
• Molecular Mass: 414.54436
• Monoisotopic Mass: 414.27432436
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC(=O)N(C)C)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)CC(=O)N(C)C)cccc2)C
• InChI: InChI=1S/C22H34N6O2/c1-5-6-10-25(4)22(30)21-18(28-11-8-7-9-19(28)23-21)16-26-12-14-27(15-13-26)17-20(29)24(2)3/h7-9,11H,5-6,10,12-17H2,1-4H3
• InChIKey: BOQMIVGHHYTLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-({4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-butyl-3-({4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-butyl-3-({4-[2-(dimethylamino)-2-oxoethyl]-1-piperazinyl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.78220916
• LogD (pH = 7.4): 0.48414877
• Log P: 0.5942015
• Molar Refractivity: 120.4803 cm^3
• Polarizability: 45.442314 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.54
• LOG S: 0.24
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 6