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

• ChemBase ID: 707112
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C27H34N4O4/c1-4-18(2)29-21-15-22-23(30-26(32)20-12-14-35-17-20)24(27(33)34-3)31(25(22)28-16-21)13-8-11-19-9-6-5-7-10-19/h5-7,9-10,15-16,18,20,29H,4,8,11-14,17H2,1-3H3,(H,30,32)
• InChIKey: FRLKHNSJYNXLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(butan-2-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(oxolane-3-amido)-1-(3-phenylpropyl)-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(sec-butylamino)-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.604622
• LogD (pH = 7.4): 4.6151967
• Log P: 4.615393
• Molar Refractivity: 138.4522 cm^3
• Polarizability: 52.241764 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: 5.38
• LOG S: -7.14
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9