4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}thiomorpholine

• ChemBase ID: 479054
• Molecular Formular: C11H16N4OS
• Molecular Mass: 252.33594
• Monoisotopic Mass: 252.10448215
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCSCC1
• InChI: InChI=1S/C11H16N4OS/c16-11(15-3-5-17-6-4-15)10-9-8(1-2-12-10)13-7-14-9/h7,10,12H,1-6H2,(H,13,14)
• InChIKey: DCOBUIXBYIZPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}thiomorpholine
• IUPAC Traditional name: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}thiomorpholine
• Synonyms: 4-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0466986
• LogD (pH = 7.4): -0.8841474
• Log P: -0.778329
• Molar Refractivity: 67.9919 cm^3
• Polarizability: 26.15246 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.34
• LOG S: -1.21
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1