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

• ChemBase ID: 415546
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CC)CC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC)CC
• InChI: InChI=1S/C26H32N4O4/c1-4-18(5-2)28-19-14-21-22(29-25(31)17-10-7-6-8-11-17)23(26(32)33-3)30(24(21)27-15-19)16-20-12-9-13-34-20/h6-8,10-11,14-15,18,20,28H,4-5,9,12-13,16H2,1-3H3,(H,29,31)
• InChIKey: XLONHHWJPYZGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-[(pentan-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(pentan-3-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-5-[(1-ethylpropyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8108606
• LogD (pH = 7.4): 4.8205066
• Log P: 4.8206315
• Molar Refractivity: 133.9371 cm^3
• Polarizability: 50.45245 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: 5.21
• LOG S: -6.72
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7