5-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 363938
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-18(27)17-6-15-16(24-12-23-15)11-25(17)10-14-8-21-19(22-9-14)20-7-13-4-2-1-3-5-13/h1-5,8-9,12,17H,6-7,10-11H2,(H,23,24)(H,26,27)(H,20,21,22)
• InChIKey: XJSGGDOGAAFLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.28738514
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0186529
• LogD (pH = 7.4): -1.3467644
• Log P: -0.8721059
• Molar Refractivity: 102.024 cm^3
• Polarizability: 38.04496 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.45
• LOG S: -4.31
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 6