1-ethyl-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

• ChemBase ID: 564414
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(c2c(n(c1)CC)cnc(c2)C(=O)O)CN(Cc1nocc1)C
• Canonical SMILES: CCn1cc(c2c1cnc(c2)C(=O)O)CN(Cc1nocc1)C
• InChI: InChI=1S/C16H18N4O3/c1-3-20-9-11(8-19(2)10-12-4-5-23-18-12)13-6-14(16(21)22)17-7-15(13)20/h4-7,9H,3,8,10H2,1-2H3,(H,21,22)
• InChIKey: WHAANTLUGDCRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-ethyl-3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}pyrrolo[2,3-c]pyridine-5-carboxylic acid
• Synonyms: 1-ethyl-3-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 0.25
• LOG S: -1.71

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.2721407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1451194
• LogD (pH = 7.4): -1.356061
• Log P: -1.0458461
• Molar Refractivity: 85.5922 cm^3
• Polarizability: 33.212658 Å^3
• Polar Surface Area: 84.39 Å^2