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

• ChemBase ID: 667663
• Molecular Formular: C23H34N4O5
• Molecular Mass: 446.53986
• Monoisotopic Mass: 446.25292021
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CCO)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)C(CC)C)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C23H34N4O5/c1-5-14(2)22(29)26-19-18-11-16(25-15(3)8-9-28)12-24-21(18)27(20(19)23(30)31-4)13-17-7-6-10-32-17/h11-12,14-15,17,25,28H,5-10,13H2,1-4H3,(H,26,29)
• InChIKey: VNNMFHVMLQWTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306813
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6126673
• LogD (pH = 7.4): 2.6223755
• Log P: 2.6225526
• Molar Refractivity: 124.4301 cm^3
• Polarizability: 47.05704 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: 3.11
• LOG S: -5.79
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 9