N-(1,3-benzothiazol-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 606206
• Molecular Formular: C29H26N4O2S
• Molecular Mass: 494.60734
• Monoisotopic Mass: 494.17764709
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCc1nc2c(s1)cccc2)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C29H26N4O2S/c1-20-17-25(34)28(29(35)31-18-27-32-23-9-5-6-10-26(23)36-27)24(12-11-21-7-3-2-4-8-21)33(20)19-22-13-15-30-16-14-22/h2-10,13-17H,11-12,18-19H2,1H3,(H,31,35)
• InChIKey: YOVOUUMQRUOHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.041107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5882397
• LogD (pH = 7.4): 4.610193
• Log P: 4.6104827
• Molar Refractivity: 144.0285 cm^3
• Polarizability: 55.305984 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -6.94
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 8