methyl 1-(2-methylpropyl)-5-{[(5-methylthiophen-2-yl)methyl]amino}-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 342372
• Molecular Formular: C25H27N5O3S
• Molecular Mass: 477.57858
• Monoisotopic Mass: 477.18346075
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1sc(cc1)C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccc(s1)C
• InChI: InChI=1S/C25H27N5O3S/c1-15(2)14-30-22(25(32)33-4)21(29-24(31)17-6-5-9-26-11-17)20-10-18(12-28-23(20)30)27-13-19-8-7-16(3)34-19/h5-12,15,27H,13-14H2,1-4H3,(H,29,31)
• InChIKey: POENDRWYQRSFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methylpropyl)-5-{[(5-methylthiophen-2-yl)methyl]amino}-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methylpropyl)-5-{[(5-methylthiophen-2-yl)methyl]amino}-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-isobutyl-5-{[(5-methyl-2-thienyl)methyl]amino}-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.882203
• LogD (pH = 7.4): 4.8933163
• Log P: 4.8934608
• Molar Refractivity: 135.6131 cm^3
• Polarizability: 50.399403 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.83
• LOG S: -7.4
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7