3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 853291
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1cc2c(non2)cc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1ccc3c(c1)non3)C)cccc2)C
• InChI: InChI=1S/C22H26N6O2/c1-4-5-11-27(3)22(29)21-19(28-12-7-6-8-20(28)23-21)15-26(2)14-16-9-10-17-18(13-16)25-30-24-17/h6-10,12-13H,4-5,11,14-15H2,1-3H3
• InChIKey: SZNDJOWNGZLERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.88700676
• LogD (pH = 7.4): 2.441202
• Log P: 2.7031848
• Molar Refractivity: 117.4194 cm^3
• Polarizability: 44.6149 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.82
• LOG S: -1.81
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 6