1-(2-fluoro-4-methoxyphenyl)-2-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 483327
• Molecular Formular: C26H21FN4O2
• Molecular Mass: 440.4689432
• Monoisotopic Mass: 440.16485415
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cn2c(n1)cccc2
• InChI: InChI=1S/C26H21FN4O2/c1-33-16-9-10-19(20(27)14-16)25-24-18(17-6-2-3-7-21(17)29-24)11-13-31(25)26(32)22-15-30-12-5-4-8-23(30)28-22/h2-10,12,14-15,25,29H,11,13H2,1H3
• InChIKey: SFMPCCNUSQTTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methoxyphenyl)-2-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-(2-fluoro-4-methoxyphenyl)-2-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-(2-fluoro-4-methoxyphenyl)-2-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9913247
• LogD (pH = 7.4): 3.9957314
• Log P: 3.9957879
• Molar Refractivity: 124.2848 cm^3
• Polarizability: 47.4673 Å^3
• Polar Surface Area: 62.63 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: 4.24
• LOG S: -6.71
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 2