5-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 711664
• Molecular Formular: C16H14ClN5O3
• Molecular Mass: 359.76706
• Monoisotopic Mass: 359.07851701
• SMILES: n12c(nc(cc1=O)CN1C(Cc3c(nc[nH]3)C1)C(=O)O)ccc(c2)Cl
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1cc(=O)n2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C16H14ClN5O3/c17-9-1-2-14-20-10(3-15(23)22(14)5-9)6-21-7-12-11(18-8-19-12)4-13(21)16(24)25/h1-3,5,8,13H,4,6-7H2,(H,18,19)(H,24,25)
• InChIKey: NTIUUOIQSYBEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-({7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1229372
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7569027
• LogD (pH = 7.4): -2.5611703
• Log P: -1.7838938
• Molar Refractivity: 92.9075 cm^3
• Polarizability: 34.098736 Å^3
• Polar Surface Area: 101.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.21
• LOG S: -5.38
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 3