2-{[4-(2-amino-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol

• ChemBase ID: 818640
• Molecular Formular: C16H15N5OS
• Molecular Mass: 325.3882
• Monoisotopic Mass: 325.09973113
• SMILES: n1c(sc2c1cc(c1c3c(nc(c1)NCCO)[nH]cc3)cc2)N
• Canonical SMILES: OCCNc1cc(c2ccc3c(c2)nc(s3)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15N5OS/c17-16-20-12-7-9(1-2-13(12)23-16)11-8-14(18-5-6-22)21-15-10(11)3-4-19-15/h1-4,7-8,22H,5-6H2,(H2,17,20)(H2,18,19,21)
• InChIKey: NITDWSNESYNRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-amino-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[4-(2-amino-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol
• Synonyms: 2-{[4-(2-amino-1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919728
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6239383
• LogD (pH = 7.4): 2.2243187
• Log P: 2.2417064
• Molar Refractivity: 92.1204 cm^3
• Polarizability: 36.79488 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.1
• LOG S: -4.48
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4