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

• ChemBase ID: 656514
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(c2c(nc(c1)NCCOC)[nH]cc2)c1c(C(=O)O)cccc1
• Canonical SMILES: COCCNc1cc(c2ccccc2C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17N3O3/c1-23-9-8-18-15-10-14(12-6-7-19-16(12)20-15)11-4-2-3-5-13(11)17(21)22/h2-7,10H,8-9H2,1H3,(H,21,22)(H2,18,19,20)
• InChIKey: KTAZPDGJUSZOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1776485
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7285064
• LogD (pH = 7.4): -0.39637166
• Log P: 0.7968811
• Molar Refractivity: 88.8834 cm^3
• Polarizability: 34.603233 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: 1.82
• LOG S: -3.02
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6