methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylpentan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 374566
• Molecular Formular: C26H34N4O4
• Molecular Mass: 466.57256
• Monoisotopic Mass: 466.25800559
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(C)C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NC(CC(C)C)C
• InChI: InChI=1S/C26H34N4O4/c1-16(2)13-17(3)28-20-14-22-23(29-18(4)31)24(26(32)34-6)30(25(22)27-15-20)12-11-19-7-9-21(33-5)10-8-19/h7-10,14-17,28H,11-13H2,1-6H3,(H,29,31)
• InChIKey: LNDJDCXZWWMDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylpentan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(4-methylpentan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(1,3-dimethylbutyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.601754
• LogD (pH = 7.4): 4.612225
• Log P: 4.6123962
• Molar Refractivity: 135.4683 cm^3
• Polarizability: 51.10965 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.89
• LOG S: -7.1
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8