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

• ChemBase ID: 579262
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: c1(sc(cc1)C(=O)C)c1c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2ccc(s2)C(=O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H17N3O2S/c1-10(20)13-3-4-14(22-13)12-9-15(17-7-8-21-2)19-16-11(12)5-6-18-16/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19)
• InChIKey: CVIGKCWUUGQZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)ethanone
• Synonyms: 1-(5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6504545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1932392
• LogD (pH = 7.4): 2.3539991
• Log P: 2.356518
• Molar Refractivity: 88.704 cm^3
• Polarizability: 34.68708 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.19
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6