3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 517085
• Molecular Formular: C26H32N6O
• Molecular Mass: 444.57188
• Monoisotopic Mass: 444.26375967
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1c([nH]nc1C)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C26H32N6O/c1-18-10-9-14-32-23(17-30(4)16-22-19(2)28-29-20(22)3)24(27-25(18)32)26(33)31(5)15-13-21-11-7-6-8-12-21/h6-12,14H,13,15-17H2,1-5H3,(H,28,29)
• InChIKey: OWAVHXBIFSFGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-{[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6450108
• LogD (pH = 7.4): 3.0345025
• Log P: 3.1909344
• Molar Refractivity: 135.3064 cm^3
• Polarizability: 49.983604 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -5.03
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 8