4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxylic acid

• ChemBase ID: 512373
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: c1(c2c3c(nc(c2)NCCOC)[nH]cc3)cc(sc1)C(=O)O
• Canonical SMILES: COCCNc1cc(c2csc(c2)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H15N3O3S/c1-21-5-4-16-13-7-11(10-2-3-17-14(10)18-13)9-6-12(15(19)20)22-8-9/h2-3,6-8H,4-5H2,1H3,(H,19,20)(H2,16,17,18)
• InChIKey: RDJNLASZKMIVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2428365
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.57290447
• LogD (pH = 7.4): -0.63533115
• Log P: 0.67449826
• Molar Refractivity: 85.7733 cm^3
• Polarizability: 33.281055 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.34
• LOG S: -3.51
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6