methyl 1-(2-methoxyethyl)-5-[(naphthalen-1-ylmethyl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 494564
• Molecular Formular: C32H32N4O4
• Molecular Mass: 536.62088
• Monoisotopic Mass: 536.24235552
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1c2c(ccc1)cccc2)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1cccc2c1cccc2)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C32H32N4O4/c1-39-18-17-36-30(32(38)40-2)29(35-28(37)16-15-22-9-4-3-5-10-22)27-19-25(21-34-31(27)36)33-20-24-13-8-12-23-11-6-7-14-26(23)24/h3-14,19,21,33H,15-18,20H2,1-2H3,(H,35,37)
• InChIKey: KUKZQTIJXUUFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-5-[(naphthalen-1-ylmethyl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-5-[(naphthalen-1-ylmethyl)amino]-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-5-[(1-naphthylmethyl)amino]-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.667307
• LogD (pH = 7.4): 5.675177
• Log P: 5.675323
• Molar Refractivity: 158.2257 cm^3
• Polarizability: 60.94859 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.09
• LOG S: -8.87
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10