methyl 5-[(3,3-dimethylcyclohexyl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 485203
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CC(CCC1)(C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC1CCCC(C1)(C)C
• InChI: InChI=1S/C21H30N4O4/c1-21(2)8-6-7-13(10-21)23-14-9-15-17(24-16(26)12-28-4)18(20(27)29-5)25(3)19(15)22-11-14/h9,11,13,23H,6-8,10,12H2,1-5H3,(H,24,26)
• InChIKey: FWWMFPBQYYTEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(3,3-dimethylcyclohexyl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(3,3-dimethylcyclohexyl)amino]-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3,3-dimethylcyclohexyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9306757
• LogD (pH = 7.4): 2.941336
• Log P: 2.9416554
• Molar Refractivity: 113.2878 cm^3
• Polarizability: 42.741386 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.3
• LOG S: -5.85
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 5