methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 579220
• Molecular Formular: C27H32N4O4S
• Molecular Mass: 508.63238
• Monoisotopic Mass: 508.21442652
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC1CCSCC1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC1CCSCC1
• InChI: InChI=1S/C27H32N4O4S/c1-34-27(33)24-23(30-26(32)22-8-5-13-35-22)21-16-20(29-19-10-14-36-15-11-19)17-28-25(21)31(24)12-9-18-6-3-2-4-7-18/h2-4,6-7,16-17,19,22,29H,5,8-15H2,1H3,(H,30,32)
• InChIKey: ADBDYZNWFHPKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0288763
• LogD (pH = 7.4): 4.0385284
• Log P: 4.038867
• Molar Refractivity: 144.3569 cm^3
• Polarizability: 54.57827 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.61
• LOG S: -7.5
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8