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

• ChemBase ID: 537019
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC(C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NCC(C)C
• InChI: InChI=1S/C27H34N4O4/c1-18(2)15-28-21-14-22-23(30-26(32)20-11-13-35-17-20)24(27(33)34-3)31(25(22)29-16-21)12-7-10-19-8-5-4-6-9-19/h4-6,8-9,14,16,18,20,28H,7,10-13,15,17H2,1-3H3,(H,30,32)
• InChIKey: RKFAKICJFHMXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.551661
• LogD (pH = 7.4): 4.563577
• Log P: 4.563791
• Molar Refractivity: 138.505 cm^3
• Polarizability: 52.24184 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: 5.47
• LOG S: -7.26
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9