N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(thiomorpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase ID: 464447
• Molecular Formular: C22H21N5OS2
• Molecular Mass: 435.56504
• Monoisotopic Mass: 435.11875232
• SMILES: c1(c(C(=O)NCc2nc3c([nH]2)cccc3)ccc(n1)c1cscc1)N1CCSCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCSCC1)c1cscc1)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5OS2/c28-22(23-13-20-24-18-3-1-2-4-19(18)25-20)16-5-6-17(15-7-10-30-14-15)26-21(16)27-8-11-29-12-9-27/h1-7,10,14H,8-9,11-13H2,(H,23,28)(H,24,25)
• InChIKey: KLYWRLVTPVVFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(thiomorpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(thiomorpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-6-(3-thienyl)-2-(4-thiomorpholinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4742365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6392908
• LogD (pH = 7.4): 3.7887406
• Log P: 3.7909653
• Molar Refractivity: 122.6985 cm^3
• Polarizability: 48.467163 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.03
• LOG S: -7.22
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5