methyl 5-{[(3,4-dimethylphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 516836
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1cc(c(cc1)C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H30N4O4/c1-5-29-22(25(31)32-4)21(28-24(30)18-8-9-33-14-18)20-11-19(13-27-23(20)29)26-12-17-7-6-15(2)16(3)10-17/h6-7,10-11,13,18,26H,5,8-9,12,14H2,1-4H3,(H,28,30)
• InChIKey: YHQYLHSXHQAPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(3,4-dimethylphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(3,4-dimethylphenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3,4-dimethylbenzyl)amino]-1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.961388
• LogD (pH = 7.4): 3.9697413
• Log P: 3.9699085
• Molar Refractivity: 130.2358 cm^3
• Polarizability: 48.48134 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.46
• LOG S: -6.87
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6