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

• ChemBase ID: 623477
• Molecular Formular: C24H34N4O5
• Molecular Mass: 458.55056
• Monoisotopic Mass: 458.25292021
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1CCOCC1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC1CCOCC1)C
• InChI: InChI=1S/C24H34N4O5/c1-4-15(2)23(29)27-20-19-12-17(26-16-7-10-32-11-8-16)13-25-22(19)28(21(20)24(30)31-3)14-18-6-5-9-33-18/h12-13,15-16,18,26H,4-11,14H2,1-3H3,(H,27,29)
• InChIKey: QYYOBTSNJXDGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306823
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.788085
• LogD (pH = 7.4): 2.7971373
• Log P: 2.797306
• Molar Refractivity: 127.3291 cm^3
• Polarizability: 48.24338 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.83
• LOG S: -6.01
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 7