{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine

• ChemBase ID: 582638
• Molecular Formular: C25H33N7O
• Molecular Mass: 447.57582
• Monoisotopic Mass: 447.27465871
• SMILES: c1(nc2n(c1CNCC1CN(c3ncccn3)CCC1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1CCCN(C1)c1ncccn1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C25H33N7O/c1-19-8-5-15-32-21(22(29-23(19)32)24(33)30-12-3-2-4-13-30)17-26-16-20-9-6-14-31(18-20)25-27-10-7-11-28-25/h5,7-8,10-11,15,20,26H,2-4,6,9,12-14,16-18H2,1H3
• InChIKey: HXOMVYQILSIEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• IUPAC Traditional name: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• Synonyms: 1-[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5083924
• LogD (pH = 7.4): 1.0563542
• Log P: 2.460889
• Molar Refractivity: 132.024 cm^3
• Polarizability: 49.002148 Å^3
• Polar Surface Area: 78.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -5.52
• Polar Surface Area: 78.66 Å^2
• Rotatable Bonds: 6