methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-{[1-(propan-2-yl)piperidin-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 785623
• Molecular Formular: C31H41N5O4
• Molecular Mass: 547.68834
• Monoisotopic Mass: 547.31585482
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCN(CC1)C(C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C31H41N5O4/c1-21(2)35-15-11-24(12-16-35)33-25-18-26-27(34-30(37)23-13-17-40-20-23)28(31(38)39-3)36(29(26)32-19-25)14-7-10-22-8-5-4-6-9-22/h4-6,8-9,18-19,21,23-24,33H,7,10-17,20H2,1-3H3,(H,34,37)
• InChIKey: DVEXPJGNBOFAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-{[1-(propan-2-yl)piperidin-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(1-isopropylpiperidin-4-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1-isopropyl-4-piperidinyl)amino]-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.252454
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.78540653
• LogD (pH = 7.4): 2.2119021
• Log P: 4.0158343
• Molar Refractivity: 159.3793 cm^3
• Polarizability: 60.405334 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.74
• LOG S: -6.9
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 9