N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}thiophene-3-carboxamide

• ChemBase ID: 687125
• Molecular Formular: C18H14N4OS
• Molecular Mass: 334.39496
• Monoisotopic Mass: 334.08883209
• SMILES: n1(c2c(CNC(=O)c3cscc3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1cscc1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C18H14N4OS/c23-18(14-7-9-24-11-14)20-10-13-4-3-8-19-17(13)22-12-21-15-5-1-2-6-16(15)22/h1-9,11-12H,10H2,(H,20,23)
• InChIKey: BYFONMDMWMDJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}thiophene-3-carboxamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.952495
• LogD (pH = 7.4): 3.0949268
• Log P: 3.097155
• Molar Refractivity: 103.8122 cm^3
• Polarizability: 36.27329 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.92
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4