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

• ChemBase ID: 465550
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC/C(=C/C)/C)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC/C(=C/C)/C)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-5-17(2)15-26-19-14-20-22(28-21(30)13-18-9-7-6-8-10-18)23(25(31)33-4)29(11-12-32-3)24(20)27-16-19/h5-10,14,16,26H,11-13,15H2,1-4H3,(H,28,30)/b17-5+
• InChIKey: VVTORZRMFDDJPP-YAXRCOADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-5-{[(2E)-2-methyl-2-buten-1-yl]amino}-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.270281
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8694656
• LogD (pH = 7.4): 3.8778856
• Log P: 3.8780506
• Molar Refractivity: 131.6801 cm^3
• Polarizability: 49.11917 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: 4.61
• LOG S: -7.04
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9