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

• ChemBase ID: 702618
• Molecular Formular: C25H32N4O5
• Molecular Mass: 468.54538
• Monoisotopic Mass: 468.23727014
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(COC)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(COC)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C25H32N4O5/c1-17(16-33-3)27-19-14-20-22(28-21(30)11-10-18-8-6-5-7-9-18)23(25(31)34-4)29(12-13-32-2)24(20)26-15-19/h5-9,14-15,17,27H,10-13,16H2,1-4H3,(H,28,30)
• InChIKey: JJDRILJYLKUSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-5-[(1-methoxypropan-2-yl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-5-[(1-methoxypropan-2-yl)amino]-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-5-[(2-methoxy-1-methylethyl)amino]-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 10
• H Acceptors: 7
• H Donor: 2
• Log P: 3.63
• LOG S: -6.47
• Polar Surface Area: 103.71 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.374087
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3236449
• LogD (pH = 7.4): 3.3308356
• Log P: 3.3309727
• Molar Refractivity: 132.6252 cm^3
• Polarizability: 50.065533 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 13