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

• ChemBase ID: 833827
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCC1CC=CCC1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCC1CCC=CC1
• InChI: InChI=1S/C25H30N4O4/c1-16(2)14-29-22(25(31)32-3)21(28-24(30)18-9-10-33-15-18)20-11-19(13-27-23(20)29)26-12-17-7-5-4-6-8-17/h4-5,9-11,13,15-17,26H,6-8,12,14H2,1-3H3,(H,28,30)
• InChIKey: KVYXDHGKXFEVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.134814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.708674
• LogD (pH = 7.4): 4.7203655
• Log P: 4.720525
• Molar Refractivity: 130.5862 cm^3
• Polarizability: 48.236347 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.87
• LOG S: -6.75
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 7