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

• ChemBase ID: 347571
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H16N6OS/c1-21(7-9-2-3-10-12(6-9)20-23-19-10)15(22)14-13-11(4-5-16-14)17-8-18-13/h2-3,6,8,14,16H,4-5,7H2,1H3,(H,17,18)
• InChIKey: CFLGVCDWFXXIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53974587
• LogD (pH = 7.4): 0.62279797
• Log P: 0.7286144
• Molar Refractivity: 87.7268 cm^3
• Polarizability: 34.181534 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.54
• LOG S: -2.44
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3