2-[5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase ID: 382489
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: N1(C(=O)c2oc3c(c2C)ccc(c3)OC)C(c2c([nH]cn2)CC1)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C22H20N4O3/c1-13-15-7-6-14(28-2)11-18(15)29-21(13)22(27)26-10-8-16-19(25-12-24-16)20(26)17-5-3-4-9-23-17/h3-7,9,11-12,20H,8,10H2,1-2H3,(H,24,25)
• InChIKey: YYUZNCJNKMSYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC Traditional name: 2-[5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• Synonyms: 5-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-4-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.311932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8012707
• LogD (pH = 7.4): 2.218732
• Log P: 2.2293832
• Molar Refractivity: 107.3245 cm^3
• Polarizability: 41.71689 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -2.28
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 3