1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 330376
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(n2c(nc1C)cccc2)CN1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: Cc1nc2n(c1CN1CCN(CC1)C(=O)c1ccc[nH]1)cccc2
• InChI: InChI=1S/C18H21N5O/c1-14-16(23-8-3-2-6-17(23)20-14)13-21-9-11-22(12-10-21)18(24)15-5-4-7-19-15/h2-8,19H,9-13H2,1H3
• InChIKey: OHDUJQZMNJEBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 2-methyl-3-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5457886
• LogD (pH = 7.4): 0.61651254
• Log P: 0.6803911
• Molar Refractivity: 94.5762 cm^3
• Polarizability: 35.192978 Å^3
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.36
• LOG S: -2.56
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 3