4-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 767208
• Molecular Formular: C15H17ClN4O3
• Molecular Mass: 336.77348
• Monoisotopic Mass: 336.0989181
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C15H17ClN4O3/c1-9-13(20-7-10(16)3-4-12(20)17-9)14(21)19-6-5-18(2)11(8-19)15(22)23/h3-4,7,11H,5-6,8H2,1-2H3,(H,22,23)
• InChIKey: VVSJSZFQCFJHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.99
• LOG S: -4.57
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -2.4934
• LogD (pH = 7.4): -2.6657202
• Log P: -2.457037
• Molar Refractivity: 85.962 cm^3
• Polarizability: 32.244217 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 0.83220863
• H Acceptors: 5
• H Donor: 1