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

• ChemBase ID: 373806
• Molecular Formular: C18H16N6O3
• Molecular Mass: 364.35804
• Monoisotopic Mass: 364.1283884
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H16N6O3/c25-16(24-9-14-13(21-10-22-14)6-15(24)17(26)27)11-7-19-18(20-8-11)23-12-4-2-1-3-5-12/h1-5,7-8,10,15H,6,9H2,(H,21,22)(H,26,27)(H,19,20,23)
• InChIKey: FQUYBLZXFHGXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.821882
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.81535584
• LogD (pH = 7.4): -2.0357904
• Log P: -0.6919552
• Molar Refractivity: 96.1989 cm^3
• Polarizability: 35.73976 Å^3
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.9
• LOG S: -2.4
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 4