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

• ChemBase ID: 527164
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC(C)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1Cc1ccccc1)ncc(c2)NC(C)C
• InChI: InChI=1S/C24H28N4O4/c1-15(2)26-17-12-18-20(27-23(29)19-10-7-11-32-19)21(24(30)31-3)28(22(18)25-13-17)14-16-8-5-4-6-9-16/h4-6,8-9,12-13,15,19,26H,7,10-11,14H2,1-3H3,(H,27,29)
• InChIKey: XJDXZSJRQDVJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.688079
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6608686
• LogD (pH = 7.4): 3.6705875
• Log P: 3.6709285
• Molar Refractivity: 124.3162 cm^3
• Polarizability: 46.797268 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.43
• LOG S: -7.3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6