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

• ChemBase ID: 716403
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: n1c(sc2c1cc(c1c3c(nc(c1)NCCOC)[nH]cc3)cc2)N
• Canonical SMILES: COCCNc1cc(c2ccc3c(c2)nc(s3)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17N5OS/c1-23-7-6-19-15-9-12(11-4-5-20-16(11)22-15)10-2-3-14-13(8-10)21-17(18)24-14/h2-5,8-9H,6-7H2,1H3,(H2,18,21)(H2,19,20,22)
• InChIKey: PKZHVULROJMMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.025272
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.267126
• LogD (pH = 7.4): 2.8674486
• Log P: 2.8848329
• Molar Refractivity: 96.8716 cm^3
• Polarizability: 38.71472 Å^3
• Polar Surface Area: 88.85 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 3
• Log P: 2.47
• LOG S: -4.89
• Polar Surface Area: 88.85 Å^2