methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 663094
• Molecular Formular: C22H32N4O5
• Molecular Mass: 432.51328
• Monoisotopic Mass: 432.23727014
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CO)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)C(CC)C)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C22H32N4O5/c1-5-13(2)21(28)25-18-17-9-15(24-14(3)12-27)10-23-20(17)26(19(18)22(29)30-4)11-16-7-6-8-31-16/h9-10,13-14,16,24,27H,5-8,11-12H2,1-4H3,(H,25,28)
• InChIKey: VEEDIMUKVLRSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(1-hydroxypropan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2-hydroxy-1-methylethyl)amino]-3-[(2-methylbutanoyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306749
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5552878
• LogD (pH = 7.4): 2.562449
• Log P: 2.562593
• Molar Refractivity: 119.5647 cm^3
• Polarizability: 45.221706 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.74
• LOG S: -5.46
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 8