methyl 3-cyclobutaneamido-5-(cyclohexylamino)-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 598313
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NC1CCCCC1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C27H33N5O3/c1-35-27(34)24-23(31-26(33)18-8-7-9-18)22-16-21(30-20-11-3-2-4-12-20)17-29-25(22)32(24)15-13-19-10-5-6-14-28-19/h5-6,10,14,16-18,20,30H,2-4,7-9,11-13,15H2,1H3,(H,31,33)
• InChIKey: GLIYZMBOAAZECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclobutaneamido-5-(cyclohexylamino)-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-cyclobutaneamido-5-(cyclohexylamino)-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclobutylcarbonyl)amino]-5-(cyclohexylamino)-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.301892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3303595
• LogD (pH = 7.4): 4.574101
• Log P: 4.578361
• Molar Refractivity: 136.4438 cm^3
• Polarizability: 51.76342 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.12
• LOG S: -7.86
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8