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

• ChemBase ID: 493400
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC(CC)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: CCC(CNc1cnc2c(c1)c(NC(=O)C)c(n2CCC(C)C)C(=O)OC)C
• InChI: InChI=1S/C21H32N4O3/c1-7-14(4)11-22-16-10-17-18(24-15(5)26)19(21(27)28-6)25(9-8-13(2)3)20(17)23-12-16/h10,12-14,22H,7-9,11H2,1-6H3,(H,24,26)
• InChIKey: JAMMAQDKGWVAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-1-(3-methylbutyl)-5-[(2-methylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-(3-methylbutyl)-5-[(2-methylbutyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-1-(3-methylbutyl)-5-[(2-methylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0171247
• LogD (pH = 7.4): 4.02904
• Log P: 4.02923
• Molar Refractivity: 113.5639 cm^3
• Polarizability: 42.759365 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.55
• LOG S: -6.29
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7