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

• ChemBase ID: 853608
• Molecular Formular: C23H26N6O
• Molecular Mass: 402.49214
• Monoisotopic Mass: 402.21680948
• SMILES: c1(nc2n(c1CNCc1c([nH]nc1C)C)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCc1c(C)n[nH]c1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H26N6O/c1-16-19(17(2)27-26-16)13-24-14-20-22(25-21-11-7-8-12-29(20)21)23(30)28(3)15-18-9-5-4-6-10-18/h4-12,24H,13-15H2,1-3H3,(H,26,27)
• InChIKey: PKTYDINIACOELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.049404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14423998
• LogD (pH = 7.4): 1.541575
• Log P: 2.0058038
• Molar Refractivity: 120.2155 cm^3
• Polarizability: 44.531403 Å^3
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -4.29
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 7