N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 753565
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: c12C(C(=O)NCc3nc4c(s3)CCCC4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H19N5OS/c21-15(14-13-10(5-6-16-14)18-8-19-13)17-7-12-20-9-3-1-2-4-11(9)22-12/h8,14,16H,1-7H2,(H,17,21)(H,18,19)
• InChIKey: WDSVCZVBRXCFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.507843
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.68759775
• LogD (pH = 7.4): 0.4519536
• Log P: 0.5518781
• Molar Refractivity: 83.8796 cm^3
• Polarizability: 32.162285 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.48
• LOG S: -1.93
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3