methyl 5-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}-1-(2-methoxyethyl)-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 424287
• Molecular Formular: C24H30N4O5
• Molecular Mass: 454.5188
• Monoisotopic Mass: 454.22162008
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC/C=C/c1occc1)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC/C=C/c1ccco1)NC(=O)CC(C)C
• InChI: InChI=1S/C24H30N4O5/c1-16(2)13-20(29)27-21-19-14-17(25-9-5-7-18-8-6-11-33-18)15-26-23(19)28(10-12-31-3)22(21)24(30)32-4/h5-8,11,14-16,25H,9-10,12-13H2,1-4H3,(H,27,29)/b7-5+
• InChIKey: RLIGGUUVBQEHCR-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}-1-(2-methoxyethyl)-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}-1-(2-methoxyethyl)-3-(3-methylbutanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[(2E)-3-(2-furyl)-2-propen-1-yl]amino}-1-(2-methoxyethyl)-3-[(3-methylbutanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.375791
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5003455
• LogD (pH = 7.4): 3.5090668
• Log P: 3.5092237
• Molar Refractivity: 128.9386 cm^3
• Polarizability: 47.92391 Å^3
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.37
• LOG S: -6.84
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 9