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

• ChemBase ID: 854492
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC1CCCCC1)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC1CCCCC1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O4/c1-34-14-13-31-25(27(33)35-2)24(30-23(32)15-19-9-5-3-6-10-19)22-16-21(18-29-26(22)31)28-17-20-11-7-4-8-12-20/h3,5-6,9-10,16,18,20,28H,4,7-8,11-15,17H2,1-2H3,(H,30,32)
• InChIKey: GPLRXONVVWGFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.270297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.6196
• LogD (pH = 7.4): 4.630885
• Log P: 4.631088
• Molar Refractivity: 138.3069 cm^3
• Polarizability: 52.31579 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.55
• LOG S: -7.63
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9