N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 549010
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c12C(C(=O)NCCc3nc(c4ccccc4)ccn3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-19(18-17-15(7-10-21-18)23-12-24-17)22-11-8-16-20-9-6-14(25-16)13-4-2-1-3-5-13/h1-6,9,12,18,21H,7-8,10-11H2,(H,22,26)(H,23,24)
• InChIKey: ZUKOZMISVTVHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885396
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2581801
• LogD (pH = 7.4): 0.9466996
• Log P: 1.0479789
• Molar Refractivity: 97.9863 cm^3
• Polarizability: 38.871582 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.51
• LOG S: -2.62
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5