ethyl 4-{[1-benzyl-3-cyclopropaneamido-2-(methoxycarbonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]amino}piperidine-1-carboxylate

• ChemBase ID: 338645
• Molecular Formular: C28H33N5O5
• Molecular Mass: 519.59212
• Monoisotopic Mass: 519.24816918
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC1CCN(C(=O)OCC)CC1)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1cnc2c(c1)c(NC(=O)C1CC1)c(n2Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C28H33N5O5/c1-3-38-28(36)32-13-11-20(12-14-32)30-21-15-22-23(31-26(34)19-9-10-19)24(27(35)37-2)33(25(22)29-16-21)17-18-7-5-4-6-8-18/h4-8,15-16,19-20,30H,3,9-14,17H2,1-2H3,(H,31,34)
• InChIKey: HWNWADGMHQNEGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[1-benzyl-3-cyclopropaneamido-2-(methoxycarbonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[1-benzyl-3-cyclopropaneamido-2-(methoxycarbonyl)pyrrolo[2,3-b]pyridin-5-yl]amino}piperidine-1-carboxylate
• Synonyms: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-{[1-(ethoxycarbonyl)-4-piperidinyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.298049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4544911
• LogD (pH = 7.4): 3.463342
• Log P: 3.463509
• Molar Refractivity: 144.9028 cm^3
• Polarizability: 54.662796 Å^3
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.54
• LOG S: -9.6
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 7