6-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 603167
• Molecular Formular: C17H16ClN5O2
• Molecular Mass: 357.79424
• Monoisotopic Mass: 357.09925246
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H16ClN5O2/c18-12-1-2-15-21-14(9-23(15)8-12)17(25)22-5-3-11(4-6-22)13-7-16(24)20-10-19-13/h1-2,7-11H,3-6H2,(H,19,20,24)
• InChIKey: LEDRGWOIKCLIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3H-pyrimidin-4-one
• Synonyms: 6-{1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.429667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62786525
• LogD (pH = 7.4): 0.6285276
• Log P: 0.6321564
• Molar Refractivity: 95.4517 cm^3
• Polarizability: 34.895134 Å^3
• Polar Surface Area: 79.07 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: -0.1
• LOG S: -3.04
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 2