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

• ChemBase ID: 450464
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCC(CC)CC)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: CCC(CNc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2Cc1ccccc1)C(=O)OC)CC
• InChI: InChI=1S/C27H34N4O4/c1-4-18(5-2)15-28-20-14-21-23(30-26(32)22-12-9-13-35-22)24(27(33)34-3)31(25(21)29-16-20)17-19-10-7-6-8-11-19/h6-8,10-11,14,16,18,22,28H,4-5,9,12-13,15,17H2,1-3H3,(H,30,32)
• InChIKey: DSBXVEJTVYWPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.688088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.0201387
• LogD (pH = 7.4): 5.030635
• Log P: 5.030986
• Molar Refractivity: 138.095 cm^3
• Polarizability: 52.31705 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: 6.11
• LOG S: -8.29
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8