4-chloro-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 503072
• Molecular Formular: C15H12ClN5OS
• Molecular Mass: 345.80668
• Monoisotopic Mass: 345.04510871
• SMILES: n1c(noc1CNc1nc2c(c(c1)Cl)cc[nH]2)Cc1sccc1
• Canonical SMILES: Clc1cc(NCc2onc(n2)Cc2cccs2)nc2c1cc[nH]2
• InChI: InChI=1S/C15H12ClN5OS/c16-11-7-12(20-15-10(11)3-4-17-15)18-8-14-19-13(21-22-14)6-9-2-1-5-23-9/h1-5,7H,6,8H2,(H2,17,18,20)
• InChIKey: JLQDOOGVIWCDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-chloro-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-chloro-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8329449
• LogD (pH = 7.4): 3.9006484
• Log P: 3.901586
• Molar Refractivity: 91.0442 cm^3
• Polarizability: 33.606483 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -4.44
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 5