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

• ChemBase ID: 584688
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: N1(C(=O)C2N(Cc3c(C2)cccc3)C)Cc2c([nH]cn2)CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H20N4O/c1-20-9-13-5-3-2-4-12(13)8-16(20)17(22)21-7-6-14-15(10-21)19-11-18-14/h2-5,11,16H,6-10H2,1H3,(H,18,19)
• InChIKey: SVOOBMZCLNBRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2184482
• LogD (pH = 7.4): 0.5271164
• Log P: 0.70354337
• Molar Refractivity: 85.6985 cm^3
• Polarizability: 32.735615 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.96
• LOG S: -2.18
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1