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

• ChemBase ID: 675676
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1ccccc1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCc3ccccc3)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C26H32N4O4/c1-4-17(2)25(31)29-22-21-13-19(27-14-18-9-6-5-7-10-18)15-28-24(21)30(23(22)26(32)33-3)16-20-11-8-12-34-20/h5-7,9-10,13,15,17,20,27H,4,8,11-12,14,16H2,1-3H3,(H,29,31)
• InChIKey: YPVSKKQVKDTSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5525637
• LogD (pH = 7.4): 4.5604396
• Log P: 4.560593
• Molar Refractivity: 133.4662 cm^3
• Polarizability: 50.474384 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.64
• LOG S: -7.3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8