3-({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}methyl)-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 514647
• Molecular Formular: C20H22ClN7O
• Molecular Mass: 411.88798
• Monoisotopic Mass: 411.15743604
• SMILES: c1(nc2n(c1CNCCCn1nnc3c1cccc3)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCCn1nnc3c1cccc3)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C20H22ClN7O/c1-26(2)20(29)19-17(27-13-14(21)8-9-18(27)23-19)12-22-10-5-11-28-16-7-4-3-6-15(16)24-25-28/h3-4,6-9,13,22H,5,10-12H2,1-2H3
• InChIKey: PLFQCCDWFMRMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}methyl)-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 3-({[3-(1,2,3-benzotriazol-1-yl)propyl]amino}methyl)-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 3-({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}methyl)-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.080629
• LogD (pH = 7.4): 0.52359873
• Log P: 1.8391799
• Molar Refractivity: 124.537 cm^3
• Polarizability: 43.533104 Å^3
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.57
• LOG S: -4.71
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 7