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

• ChemBase ID: 426056
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCC(=C)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(CCC(=C)C)C
• InChI: InChI=1S/C20H28N4O4/c1-12(2)7-8-13(3)22-14-9-15-17(23-16(25)11-27-5)18(20(26)28-6)24(4)19(15)21-10-14/h9-10,13,22H,1,7-8,11H2,2-6H3,(H,23,25)
• InChIKey: BYVXPAWZFXTCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxyacetamido)-1-methyl-5-[(5-methylhex-5-en-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-methoxyacetamido)-1-methyl-5-[(5-methylhex-5-en-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1,4-dimethyl-4-penten-1-yl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6682723
• LogD (pH = 7.4): 2.6794088
• Log P: 2.6797345
• Molar Refractivity: 110.4694 cm^3
• Polarizability: 41.381695 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.57
• LOG S: -5.57
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8