N-benzyl-3-({[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 699343
• Molecular Formular: C26H32N6O
• Molecular Mass: 444.57188
• Monoisotopic Mass: 444.26375967
• SMILES: c1(c(n2c(n1)cccc2)CNC(Cn1cncc1)C(C)(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNC(C(C)(C)C)Cn1ccnc1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H32N6O/c1-26(2,3)22(18-31-15-13-27-19-31)28-16-21-24(29-23-12-8-9-14-32(21)23)25(33)30(4)17-20-10-6-5-7-11-20/h5-15,19,22,28H,16-18H2,1-4H3
• InChIKey: YDZMSTIJFIUXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-({[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-benzyl-3-({[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-benzyl-3-({[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06616502
• LogD (pH = 7.4): 2.0555108
• Log P: 3.2352133
• Molar Refractivity: 131.9273 cm^3
• Polarizability: 50.14873 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.14
• LOG S: -3.81
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 9