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

• ChemBase ID: 336091
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: c1(c(c2c(n1C)ncc(c2)NCC1CCCCC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCC3CCCCC3)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C20H28N4O4/c1-24-18(20(26)28-3)17(23-16(25)12-27-2)15-9-14(11-22-19(15)24)21-10-13-7-5-4-6-8-13/h9,11,13,21H,4-8,10,12H2,1-3H3,(H,23,25)
• InChIKey: NXGRFLCBTUTONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6566885
• LogD (pH = 7.4): 2.6692572
• Log P: 2.669602
• Molar Refractivity: 108.9949 cm^3
• Polarizability: 40.905 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.88
• LOG S: -5.59
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6