methyl 5-{[1-(methylsulfanyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 418153
• Molecular Formular: C26H32N4O4S
• Molecular Mass: 496.62168
• Monoisotopic Mass: 496.21442652
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CSC)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CSCC(Nc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C26H32N4O4S/c1-17(16-35-3)28-20-13-21-22(29-25(31)19-10-12-34-15-19)23(26(32)33-2)30(24(21)27-14-20)11-9-18-7-5-4-6-8-18/h4-8,13-14,17,19,28H,9-12,15-16H2,1-3H3,(H,29,31)
• InChIKey: NYVMCUWVSQGDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[1-(methylsulfanyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[1-(methylsulfanyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[1-methyl-2-(methylthio)ethyl]amino}-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.074482
• LogD (pH = 7.4): 4.083685
• Log P: 4.0838633
• Molar Refractivity: 141.7045 cm^3
• Polarizability: 53.463512 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: 4.56
• LOG S: -7.13
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9