methyl 5-[(1-methoxypropan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 369039
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(COC)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COCC(Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C25H32N4O4/c1-16(2)14-29-23(25(31)33-5)22(28-21(30)11-18-9-7-6-8-10-18)20-12-19(13-26-24(20)29)27-17(3)15-32-4/h6-10,12-13,16-17,27H,11,14-15H2,1-5H3,(H,28,30)
• InChIKey: STNBWSOLBZOKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1-methoxypropan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(1-methoxypropan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-isobutyl-5-[(2-methoxy-1-methylethyl)amino]-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.17004
• LogD (pH = 7.4): 4.17753
• Log P: 4.1776824
• Molar Refractivity: 130.7249 cm^3
• Polarizability: 49.36153 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.74
• LOG S: -6.68
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8