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

• ChemBase ID: 336237
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CC)CC)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCc1ccccc1)C(=O)OC)CC
• InChI: InChI=1S/C27H34N4O4/c1-4-20(5-2)29-21-15-22-23(30-26(32)19-12-14-35-17-19)24(27(33)34-3)31(25(22)28-16-21)13-11-18-9-7-6-8-10-18/h6-10,15-16,19-20,29H,4-5,11-14,17H2,1-3H3,(H,30,32)
• InChIKey: YMKQAFTZXJXLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(oxolane-3-amido)-5-[(pentan-3-yl)amino]-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(oxolane-3-amido)-5-(pentan-3-ylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1-ethylpropyl)amino]-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2471895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.683034
• LogD (pH = 7.4): 4.6931562
• Log P: 4.693347
• Molar Refractivity: 138.3752 cm^3
• Polarizability: 52.240673 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: 5.53
• LOG S: -6.5
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8