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

• ChemBase ID: 519176
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1c3c(cncc3)ccc1)C2
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C23H20N4O2/c1-29-17-6-2-4-15(12-17)22-25-20-9-11-27(14-21(20)26-22)23(28)19-7-3-5-16-13-24-10-8-18(16)19/h2-8,10,12-13H,9,11,14H2,1H3,(H,25,26)
• InChIKey: REKAJSQIXKEELY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.097481
• LogD (pH = 7.4): 2.3250093
• Log P: 2.3288047
• Molar Refractivity: 121.1306 cm^3
• Polarizability: 43.776 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.62
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3