5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 577511
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CN1Cc2nc[nH]c2CC1C(=O)O)C
• InChI: InChI=1S/C14H18N4O2S/c1-3-9-13(21-8(2)17-9)6-18-5-11-10(15-7-16-11)4-12(18)14(19)20/h7,12H,3-6H2,1-2H3,(H,15,16)(H,19,20)
• InChIKey: VJUYROWFQUQDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0376058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6165006
• LogD (pH = 7.4): -1.8182117
• Log P: -1.5625948
• Molar Refractivity: 79.4249 cm^3
• Polarizability: 30.449757 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -3.97
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4