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

• ChemBase ID: 316803
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c1(c2c(n(c1)CC)cnc(c2)C(=O)O)CN(Cc1nccs1)C
• Canonical SMILES: CCn1cc(c2c1cnc(c2)C(=O)O)CN(Cc1nccs1)C
• InChI: InChI=1S/C16H18N4O2S/c1-3-20-9-11(8-19(2)10-15-17-4-5-23-15)12-6-13(16(21)22)18-7-14(12)20/h4-7,9H,3,8,10H2,1-2H3,(H,21,22)
• InChIKey: PNHBPIPQKKAQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2815716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86613613
• LogD (pH = 7.4): -1.0664372
• Log P: -0.7653939
• Molar Refractivity: 89.2078 cm^3
• Polarizability: 35.0044 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -3.07
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6