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

• ChemBase ID: 706382
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2nc(sc2cc1)C)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc3c(c2)nc(s3)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H16N4OS/c1-10-20-14-8-11(2-3-15(14)23-10)13-9-16(18-6-7-22)21-17-12(13)4-5-19-17/h2-5,8-9,22H,6-7H2,1H3,(H2,18,19,21)
• InChIKey: ORLVGIUKCZKVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9357815
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.914484
• LogD (pH = 7.4): 2.4924047
• Log P: 2.509447
• Molar Refractivity: 92.3874 cm^3
• Polarizability: 37.443024 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.62
• LOG S: -4.91
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4