methyl 5-{[(4-methoxy-3-methylphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 507777
• Molecular Formular: C29H32N4O5
• Molecular Mass: 516.58818
• Monoisotopic Mass: 516.23727014
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(c(cc1)OC)C)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(c(c1)C)OC)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O5/c1-19-14-21(10-11-24(19)37-3)17-30-22-16-23-26(32-25(34)15-20-8-6-5-7-9-20)27(29(35)38-4)33(12-13-36-2)28(23)31-18-22/h5-11,14,16,18,30H,12-13,15,17H2,1-4H3,(H,32,34)
• InChIKey: JZHXLDZGLYFNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(4-methoxy-3-methylphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(4-methoxy-3-methylphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-5-[(4-methoxy-3-methylbenzyl)amino]-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.270279
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.5889525
• LogD (pH = 7.4): 4.596869
• Log P: 4.597028
• Molar Refractivity: 148.6789 cm^3
• Polarizability: 55.870144 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.77
• LOG S: -7.87
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 9