N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 400743
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c12C(C(=O)NCCc3nc4c(n3C)cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H20N6O/c1-23-13-5-3-2-4-11(13)22-14(23)7-9-19-17(24)16-15-12(6-8-18-16)20-10-21-15/h2-5,10,16,18H,6-9H2,1H3,(H,19,24)(H,20,21)
• InChIKey: MGIUMDRDEDZDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8867
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2332565
• LogD (pH = 7.4): 0.07867123
• Log P: 0.18142271
• Molar Refractivity: 90.1813 cm^3
• Polarizability: 35.783947 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.38
• LOG S: -2.55
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4