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

• ChemBase ID: 572058
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NC1CCCCCC1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NC1CCCCCC1
• InChI: InChI=1S/C28H35N5O3/c1-36-28(35)25-24(32-27(34)19-9-8-10-19)23-17-22(31-21-12-4-2-3-5-13-21)18-30-26(23)33(25)16-14-20-11-6-7-15-29-20/h6-7,11,15,17-19,21,31H,2-5,8-10,12-14,16H2,1H3,(H,32,34)
• InChIKey: ULMDABGWEJVMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclobutaneamido-5-(cycloheptylamino)-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-cyclobutaneamido-5-(cycloheptylamino)-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclobutylcarbonyl)amino]-5-(cycloheptylamino)-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): 4.774928
• LogD (pH = 7.4): 5.0186696
• Log P: 5.0229297
• Molar Refractivity: 141.0448 cm^3
• Polarizability: 53.60391 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.68
• LOG S: -8.13
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8