3-[5-(pyridine-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine

• ChemBase ID: 529040
• Molecular Formular: C17H15N5O
• Molecular Mass: 305.3339
• Monoisotopic Mass: 305.12766013
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1ccncc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)c1ccncc1
• InChI: InChI=1S/C17H15N5O/c23-17(12-3-7-18-8-4-12)22-9-5-14-15(11-22)21-16(20-14)13-2-1-6-19-10-13/h1-4,6-8,10H,5,9,11H2,(H,20,21)
• InChIKey: RBZHYOPFCRVFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(pyridine-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• IUPAC Traditional name: 3-[5-(pyridine-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• Synonyms: 5-isonicotinoyl-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.44976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10758642
• LogD (pH = 7.4): 0.27666658
• Log P: 0.2793268
• Molar Refractivity: 96.0603 cm^3
• Polarizability: 32.83194 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -2.44
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2