N-butyl-N-methyl-3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 533361
• Molecular Formular: C20H25N7OS
• Molecular Mass: 411.5238
• Monoisotopic Mass: 411.18412946
• SMILES: c1(nc2n(c1CNCc1nc3n(nc(s3)C)c1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCc1cn3c(n1)sc(n3)C)cccc2)C
• InChI: InChI=1S/C20H25N7OS/c1-4-5-9-25(3)19(28)18-16(26-10-7-6-8-17(26)23-18)12-21-11-15-13-27-20(22-15)29-14(2)24-27/h6-8,10,13,21H,4-5,9,11-12H2,1-3H3
• InChIKey: HXBHJLUVKHDYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-methyl-3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-butyl-N-methyl-3-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-butyl-N-methyl-3-({[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6223765
• LogD (pH = 7.4): 1.8768508
• Log P: 1.9841022
• Molar Refractivity: 135.5175 cm^3
• Polarizability: 42.689144 Å^3
• Polar Surface Area: 79.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.21
• LOG S: -4.23
• Polar Surface Area: 79.83 Å^2
• Rotatable Bonds: 6