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

• ChemBase ID: 455087
• Molecular Formular: C24H28N4O5
• Molecular Mass: 452.50292
• Monoisotopic Mass: 452.20597002
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC(CO)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2Cc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C24H28N4O5/c1-15(14-29)26-17-11-18-20(27-23(30)19-9-6-10-33-19)21(24(31)32-2)28(22(18)25-12-17)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,19,26,29H,6,9-10,13-14H2,1-2H3,(H,27,30)
• InChIKey: LUTUCAXCYMPWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.688055
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6170833
• LogD (pH = 7.4): 2.6237178
• Log P: 2.6240184
• Molar Refractivity: 125.8599 cm^3
• Polarizability: 47.434105 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.14
• LOG S: -6.5
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 8