methyl 5-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 322638
• Molecular Formular: C31H32N6O4
• Molecular Mass: 552.62358
• Monoisotopic Mass: 552.24850353
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCc1nc3c(n1C)cccc3)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCc1ccccc1)ncc(c2)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C31H32N6O4/c1-36-25-11-7-6-10-24(25)34-26(36)18-32-22-16-23-27(35-30(38)21-13-15-41-19-21)28(31(39)40-2)37(29(23)33-17-22)14-12-20-8-4-3-5-9-20/h3-11,16-17,21,32H,12-15,18-19H2,1-2H3,(H,35,38)
• InChIKey: UFGQJNVHUSDVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247175
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.082286
• LogD (pH = 7.4): 4.181021
• Log P: 4.1824927
• Molar Refractivity: 157.9066 cm^3
• Polarizability: 60.54141 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.52
• LOG S: -8.04
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 9