methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 482108
• Molecular Formular: C24H28N4O5
• Molecular Mass: 452.50292
• Monoisotopic Mass: 452.20597002
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC1CC=CCC1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC1CCC=CC1)NC(=O)c1ccco1
• InChI: InChI=1S/C24H28N4O5/c1-31-12-10-28-21(24(30)32-2)20(27-23(29)19-9-6-11-33-19)18-13-17(15-26-22(18)28)25-14-16-7-4-3-5-8-16/h3-4,6,9,11,13,15-16,25H,5,7-8,10,12,14H2,1-2H3,(H,27,29)
• InChIKey: QCXRCRUXMGKQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-(furan-2-amido)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-(furan-2-amido)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-cyclohexen-1-ylmethyl)amino]-3-(2-furoylamino)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3379326
• LogD (pH = 7.4): 3.3490715
• Log P: 3.3492472
• Molar Refractivity: 127.763 cm^3
• Polarizability: 47.1124 Å^3
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.2
• LOG S: -6.36
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 8