2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 567697
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H22N4O3/c1-24-14-7-11-4-6-22(9-12(11)8-15(14)25-2)18(23)17-16-13(3-5-19-17)20-10-21-16/h7-8,10,17,19H,3-6,9H2,1-2H3,(H,20,21)
• InChIKey: UKZHGJHIIKUCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9585054
• LogD (pH = 7.4): 0.20378207
• Log P: 0.30953133
• Molar Refractivity: 93.4804 cm^3
• Polarizability: 35.87261 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -3.02
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 3