2-{imidazo[1,2-a]pyridine-6-carbonyl}-1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 784693
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cn3c(ncc3)cc1)C2C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C22H22N4O/c1-14(2)21-20-17(16-5-3-4-6-18(16)24-20)9-11-26(21)22(27)15-7-8-19-23-10-12-25(19)13-15/h3-8,10,12-14,21,24H,9,11H2,1-2H3
• InChIKey: XLMYKKVXVQRTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[1,2-a]pyridine-6-carbonyl}-1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-{imidazo[1,2-a]pyridine-6-carbonyl}-1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2-(imidazo[1,2-a]pyridin-6-ylcarbonyl)-1-isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5190573
• LogD (pH = 7.4): 3.1204963
• Log P: 3.1447368
• Molar Refractivity: 107.1088 cm^3
• Polarizability: 41.253323 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -5.32
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2