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

• ChemBase ID: 417755
• Molecular Formular: C25H38N4O5
• Molecular Mass: 474.59302
• Monoisotopic Mass: 474.28422034
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CC(O)(C)C)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC(CC(O)(C)C)C)C
• InChI: InChI=1S/C25H38N4O5/c1-7-15(2)23(30)28-20-19-11-17(27-16(3)12-25(4,5)32)13-26-22(19)29(21(20)24(31)33-6)14-18-9-8-10-34-18/h11,13,15-16,18,27,32H,7-10,12,14H2,1-6H3,(H,28,30)
• InChIKey: RBWIQAUDNWHKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306784
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.3098886
• LogD (pH = 7.4): 3.3195279
• Log P: 3.3197043
• Molar Refractivity: 133.4871 cm^3
• Polarizability: 50.7298 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.82
• LOG S: -6.71
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 9