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

• ChemBase ID: 854461
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C1OCCNC1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1CNCCO1
• InChI: InChI=1S/C18H22N4O3/c1-24-13-4-2-12(3-5-13)17-20-14-6-8-22(11-15(14)21-17)18(23)16-10-19-7-9-25-16/h2-5,16,19H,6-11H2,1H3,(H,20,21)
• InChIKey: PSMLVWHZJCAJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]morpholine
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]morpholine
• Synonyms: 2-(4-methoxyphenyl)-5-(morpholin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.250068
• LogD (pH = 7.4): -0.29682037
• Log P: 0.20473233
• Molar Refractivity: 103.1209 cm^3
• Polarizability: 36.624893 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: 0.41
• LOG S: -2.05
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 3