methyl 5-[(4-methylpentan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 383262
• Molecular Formular: C28H36N4O4
• Molecular Mass: 492.60984
• Monoisotopic Mass: 492.27365565
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC(CC(C)C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC(CC(C)C)C
• InChI: InChI=1S/C28H36N4O4/c1-18(2)15-19(3)30-21-16-22-24(31-27(33)23-11-8-14-36-23)25(28(34)35-4)32(26(22)29-17-21)13-12-20-9-6-5-7-10-20/h5-7,9-10,16-19,23,30H,8,11-15H2,1-4H3,(H,31,33)
• InChIKey: PFVIWVDGUVGGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-methylpentan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-methylpentan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1,3-dimethylbutyl)amino]-1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.2031136
• LogD (pH = 7.4): 5.2133536
• Log P: 5.2137
• Molar Refractivity: 142.7448 cm^3
• Polarizability: 54.0812 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.22
• LOG S: -7.48
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9