4-methyl-2-[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 817575
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(c(c2nc3c([nH]2)cccc3C)n2c(n1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1c1[nH]c3c(n1)c(C)ccc3)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H19N5O2/c1-13-5-4-6-14-16(13)23-19(21-14)18-17(20(26)24-9-11-27-12-10-24)22-15-7-2-3-8-25(15)18/h2-8H,9-12H2,1H3,(H,21,23)
• InChIKey: MEOWIWSPIBVLMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-[2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.192979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9134178
• LogD (pH = 7.4): 1.968527
• Log P: 1.9693427
• Molar Refractivity: 112.4415 cm^3
• Polarizability: 39.803726 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -3.62
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 2