N'-(3,5-dimethylphenyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)propanediamide

• ChemBase ID: 655593
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n12c(nc(c1)CCNC(=O)CC(=O)Nc1cc(cc(c1)C)C)cccc2
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-14-9-15(2)11-17(10-14)23-20(26)12-19(25)21-7-6-16-13-24-8-4-3-5-18(24)22-16/h3-5,8-11,13H,6-7,12H2,1-2H3,(H,21,25)(H,23,26)
• InChIKey: NQOLKLJZVXNIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3,5-dimethylphenyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)propanediamide
• IUPAC Traditional name: N'-(3,5-dimethylphenyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1637945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6476033
• LogD (pH = 7.4): 2.349577
• Log P: 2.376022
• Molar Refractivity: 102.7346 cm^3
• Polarizability: 38.020515 Å^3
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.58
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 6