5-(2-amino-4-phenylpyrimidine-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 864861
• Molecular Formular: C18H16N6O3
• Molecular Mass: 364.35804
• Monoisotopic Mass: 364.1283884
• SMILES: N1(C(=O)c2c(nc(nc2)N)c2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C18H16N6O3/c19-18-20-7-11(15(23-18)10-4-2-1-3-5-10)16(25)24-8-13-12(21-9-22-13)6-14(24)17(26)27/h1-5,7,9,14H,6,8H2,(H,21,22)(H,26,27)(H2,19,20,23)
• InChIKey: OQWZVLWBRCCUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-amino-4-phenylpyrimidine-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(2-amino-4-phenylpyrimidine-5-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(2-amino-4-phenylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5564597
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0413064
• LogD (pH = 7.4): -2.2620208
• Log P: -0.9696349
• Molar Refractivity: 97.1773 cm^3
• Polarizability: 37.04887 Å^3
• Polar Surface Area: 138.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.89
• LOG S: -2.41
• Polar Surface Area: 138.09 Å^2
• Rotatable Bonds: 3