methyl 1-benzyl-5-[(2,3-dihydroxypropyl)amino]-3-(oxolane-2-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 512963
• Molecular Formular: C24H28N4O6
• Molecular Mass: 468.50232
• Monoisotopic Mass: 468.20088464
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCC(O)CO)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: OCC(CNc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2Cc1ccccc1)C(=O)OC)O
• InChI: InChI=1S/C24H28N4O6/c1-33-24(32)21-20(27-23(31)19-8-5-9-34-19)18-10-16(25-12-17(30)14-29)11-26-22(18)28(21)13-15-6-3-2-4-7-15/h2-4,6-7,10-11,17,19,25,29-30H,5,8-9,12-14H2,1H3,(H,27,31)
• InChIKey: MOKLSLXVOWIMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-5-[(2,3-dihydroxypropyl)amino]-3-(oxolane-2-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-5-[(2,3-dihydroxypropyl)amino]-3-(oxolane-2-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-5-[(2,3-dihydroxypropyl)amino]-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.687867
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.5695653
• LogD (pH = 7.4): 1.5767999
• Log P: 1.5771085
• Molar Refractivity: 127.4036 cm^3
• Polarizability: 48.08039 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 4
• Log P: 2.54
• LOG S: -5.94
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9