methyl 1-benzyl-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 338068
• Molecular Formular: C31H27N5O5
• Molecular Mass: 549.57658
• Monoisotopic Mass: 549.20121899
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1cc2c(OCCO2)cc1)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H27N5O5/c1-39-31(38)28-27(35-30(37)22-8-5-11-32-17-22)24-15-23(18-34-29(24)36(28)19-20-6-3-2-4-7-20)33-16-21-9-10-25-26(14-21)41-13-12-40-25/h2-11,14-15,17-18,33H,12-13,16,19H2,1H3,(H,35,37)
• InChIKey: FBJBZALDRARZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-5-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.928187
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.3164983
• LogD (pH = 7.4): 4.327873
• Log P: 4.328021
• Molar Refractivity: 155.4927 cm^3
• Polarizability: 58.35573 Å^3
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.92
• LOG S: -8.97
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 8