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

• ChemBase ID: 521945
• Molecular Formular: C26H27N5O4S
• Molecular Mass: 505.58868
• Monoisotopic Mass: 505.17837537
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NCc1nccs1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NCc1nccs1
• InChI: InChI=1S/C26H27N5O4S/c1-34-26(33)23-22(30-25(32)20-8-5-12-35-20)19-14-18(28-16-21-27-10-13-36-21)15-29-24(19)31(23)11-9-17-6-3-2-4-7-17/h2-4,6-7,10,13-15,20,28H,5,8-9,11-12,16H2,1H3,(H,30,32)
• InChIKey: AVFNFASXBFBMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691241
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6367273
• LogD (pH = 7.4): 3.642353
• Log P: 3.642639
• Molar Refractivity: 139.0518 cm^3
• Polarizability: 52.27416 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.71
• LOG S: -6.93
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 9