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

• ChemBase ID: 779296
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC/C(=C/C)/C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NC/C(=C/C)/C
• InChI: InChI=1S/C28H34N4O4/c1-4-19(2)16-29-22-15-23-24(31-27(33)21-12-14-36-18-21)25(28(34)35-3)32(26(23)30-17-22)13-8-11-20-9-6-5-7-10-20/h4-7,9-10,15,17,21,29H,8,11-14,16,18H2,1-3H3,(H,31,33)/b19-4+
• InChIKey: HKLDWQOJWHBZCV-RMOCHZDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[(2E)-2-methyl-2-buten-1-yl]amino}-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.67173
• LogD (pH = 7.4): 4.6805606
• Log P: 4.6807337
• Molar Refractivity: 143.879 cm^3
• Polarizability: 53.840443 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: 5.71
• LOG S: -7.67
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10