methyl 1-(2-methoxyethyl)-5-[(6-methylhept-5-en-2-yl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 329264
• Molecular Formular: C29H38N4O4
• Molecular Mass: 506.63642
• Monoisotopic Mass: 506.28930572
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCC=C(C)C)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCC=C(C)C)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C29H38N4O4/c1-20(2)10-9-11-21(3)31-23-18-24-26(32-25(34)15-14-22-12-7-6-8-13-22)27(29(35)37-5)33(16-17-36-4)28(24)30-19-23/h6-8,10,12-13,18-19,21,31H,9,11,14-17H2,1-5H3,(H,32,34)
• InChIKey: ZEDTUISBYBULJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-5-[(6-methylhept-5-en-2-yl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-5-[(6-methylhept-5-en-2-yl)amino]-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1,5-dimethyl-4-hexen-1-yl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.462222
• LogD (pH = 7.4): 5.47225
• Log P: 5.472424
• Molar Refractivity: 150.0559 cm^3
• Polarizability: 56.486298 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.33
• LOG S: -8.66
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12