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

• ChemBase ID: 728416
• Molecular Formular: C27H34N4O4S
• Molecular Mass: 510.64826
• Monoisotopic Mass: 510.23007659
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CSC)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CSCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C27H34N4O4S/c1-18(17-36-3)29-21-14-22-23(30-26(32)20-11-13-35-16-20)24(27(33)34-2)31(25(22)28-15-21)12-7-10-19-8-5-4-6-9-19/h4-6,8-9,14-15,18,20,29H,7,10-13,16-17H2,1-3H3,(H,30,32)
• InChIKey: SOQHEEJMWFYBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5189886
• LogD (pH = 7.4): 4.5282526
• Log P: 4.528432
• Molar Refractivity: 146.3055 cm^3
• Polarizability: 55.304417 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.94
• LOG S: -7.64
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10