5-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)-2,3-dimethyl-1H-indole

• ChemBase ID: 518422
• Molecular Formular: C26H29N5O
• Molecular Mass: 427.54136
• Monoisotopic Mass: 427.23721057
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC1)C1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C26H29N5O/c1-16-17(2)28-22-9-8-19(15-21(16)22)26(32)30-13-10-20(11-14-30)31-24(18-5-3-6-18)29-23-7-4-12-27-25(23)31/h4,7-9,12,15,18,20,28H,3,5-6,10-11,13-14H2,1-2H3
• InChIKey: UTXBXADNROPQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)-2,3-dimethyl-1H-indole
• IUPAC Traditional name: 5-(4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)-2,3-dimethyl-1H-indole
• Synonyms: 2-cyclobutyl-3-{1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.126663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8992934
• LogD (pH = 7.4): 3.9000099
• Log P: 3.900019
• Molar Refractivity: 125.772 cm^3
• Polarizability: 49.30457 Å^3
• Polar Surface Area: 66.81 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: 3.46
• LOG S: -7.93
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3