3-{imidazo[1,2-a]pyridin-2-yl}-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase ID: 503539
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n12c(nc(c1)CCC(=O)N1CCN(CCC1)C)cccc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H22N4O/c1-18-8-4-10-19(12-11-18)16(21)7-6-14-13-20-9-3-2-5-15(20)17-14/h2-3,5,9,13H,4,6-8,10-12H2,1H3
• InChIKey: LVTRMNNTQYOWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[1,2-a]pyridin-2-yl}-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC Traditional name: 3-{imidazo[1,2-a]pyridin-2-yl}-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• Synonyms: 2-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.996331
• LogD (pH = 7.4): -0.51498795
• Log P: 0.26327118
• Molar Refractivity: 83.9523 cm^3
• Polarizability: 31.863054 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.36
• LOG S: -2.45
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3