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

• ChemBase ID: 493875
• Molecular Formular: C23H34N4O5
• Molecular Mass: 446.53986
• Monoisotopic Mass: 446.25292021
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(OC)(C)C)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC(CC(OC)(C)C)C
• InChI: InChI=1S/C23H34N4O5/c1-14(11-23(3,4)31-6)25-16-10-18-19(26-15(2)28)20(22(29)30-5)27(21(18)24-12-16)13-17-8-7-9-32-17/h10,12,14,17,25H,7-9,11,13H2,1-6H3,(H,26,28)
• InChIKey: FPKYYQSNHKMHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2649157
• LogD (pH = 7.4): 2.2745793
• Log P: 2.27474
• Molar Refractivity: 124.4359 cm^3
• Polarizability: 47.127937 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.06
• LOG S: -5.93
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8