N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 835970
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: c12C(C(=O)NCc3n(c(nc3)SC)C)NCCc2[nH]cn1
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H18N6OS/c1-19-8(6-16-13(19)21-2)5-15-12(20)11-10-9(3-4-14-11)17-7-18-10/h6-7,11,14H,3-5H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: HPQZVBCAMUXGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.722767
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6348635
• LogD (pH = 7.4): -0.4022985
• Log P: -0.30101642
• Molar Refractivity: 82.3089 cm^3
• Polarizability: 31.380262 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.74
• LOG S: -1.26
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4