methyl 5-[(adamantan-2-yl)amino]-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 371305
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c1(c(c2c(n1C)ncc(NC1C3CC4CC1CC(C3)C4)c2)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C29H34N4O3/c1-33-27(29(35)36-2)26(32-24(34)9-8-17-6-4-3-5-7-17)23-15-22(16-30-28(23)33)31-25-20-11-18-10-19(13-20)14-21(25)12-18/h3-7,15-16,18-21,25,31H,8-14H2,1-2H3,(H,32,34)
• InChIKey: PFNQPXZJZHCMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(adamantan-2-yl)amino]-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(adamantan-2-ylamino)-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(2-adamantylamino)-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.173915
• LogD (pH = 7.4): 5.183977
• Log P: 5.184151
• Molar Refractivity: 141.5696 cm^3
• Polarizability: 53.84928 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 6.34
• LOG S: -8.49
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7