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

• ChemBase ID: 316263
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC(C)(C)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NCC(C)(C)C
• InChI: InChI=1S/C21H30N4O4/c1-13(26)24-17-16-9-14(23-12-21(2,3)4)10-22-19(16)25(18(17)20(27)28-5)11-15-7-6-8-29-15/h9-10,15,23H,6-8,11-12H2,1-5H3,(H,24,26)
• InChIKey: UVVNDZIIHSLREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7592373
• LogD (pH = 7.4): 2.770156
• Log P: 2.770333
• Molar Refractivity: 113.1935 cm^3
• Polarizability: 42.74126 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: 3.68
• LOG S: -5.97
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7