methyl 3-acetamido-1-(3-methylbutyl)-5-[(4-methylpentan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 492112
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(C)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCC(C)C)ncc(c2)NC(CC(C)C)C
• InChI: InChI=1S/C22H34N4O3/c1-13(2)8-9-26-20(22(28)29-7)19(25-16(6)27)18-11-17(12-23-21(18)26)24-15(5)10-14(3)4/h11-15,24H,8-10H2,1-7H3,(H,25,27)
• InChIKey: KAXQBMQFXLSFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-1-(3-methylbutyl)-5-[(4-methylpentan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-(3-methylbutyl)-5-[(4-methylpentan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(1,3-dimethylbutyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46729
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.357138
• LogD (pH = 7.4): 4.367679
• Log P: 4.3678513
• Molar Refractivity: 118.0597 cm^3
• Polarizability: 44.59973 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: 5.86
• LOG S: -6.7
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7