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

• ChemBase ID: 423544
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(cn2)NCCC(C)C)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCCC(C)C
• InChI: InChI=1S/C26H33N5O3/c1-17(2)10-13-28-20-15-21-22(30-25(32)18-7-6-8-18)23(26(33)34-3)31(24(21)29-16-20)14-11-19-9-4-5-12-27-19/h4-5,9,12,15-18,28H,6-8,10-11,13-14H2,1-3H3,(H,30,32)
• InChIKey: GQLDXGMAGWTEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.301907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.139863
• LogD (pH = 7.4): 4.3857203
• Log P: 4.3900084
• Molar Refractivity: 133.8518 cm^3
• Polarizability: 50.649704 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.08
• LOG S: -7.65
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9