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

• ChemBase ID: 512678
• Molecular Formular: C26H32N4O4S
• Molecular Mass: 496.62168
• Monoisotopic Mass: 496.21442652
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCSCC1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCSCC1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C26H32N4O4S/c1-33-13-12-30-24(26(32)34-2)23(29-22(31)9-8-18-6-4-3-5-7-18)21-16-20(17-27-25(21)30)28-19-10-14-35-15-11-19/h3-7,16-17,19,28H,8-15H2,1-2H3,(H,29,31)
• InChIKey: VUCZLAFUVBPQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.804399
• LogD (pH = 7.4): 3.8138666
• Log P: 3.8140333
• Molar Refractivity: 141.616 cm^3
• Polarizability: 53.540085 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: 4.15
• LOG S: -7.66
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9