(6S)-1-{[4-(dimethylamino)-3-methylphenyl]methyl}-5-(2,2-diphenylacetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 313048
• Molecular Formular: C31H32N4O3
• Molecular Mass: 508.61078
• Monoisotopic Mass: 508.2474409
• SMILES: N1([C@@H](Cc2c(C1)ncn2Cc1cc(c(cc1)N(C)C)C)C(=O)O)C(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N(C)C
• InChI: InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1
• InChIKey: YSTVFDAKLDMYCR-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-1-{[4-(dimethylamino)-3-methylphenyl]methyl}-5-(2,2-diphenylacetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: (6S)-1-{[4-(dimethylamino)-3-methylphenyl]methyl}-5-(2,2-diphenylacetyl)-4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: PD123319

Database IDs

• CAS Number: 130663-39-7

CALCULATED PROPERTIES

• Acid pKa: 3.7872865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0319395
• LogD (pH = 7.4): 1.8827649
• Log P: 2.9305005
• Molar Refractivity: 148.8024 cm^3
• Polarizability: 56.302113 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: RAAS

Product Information

• Salt Data: Free Base