N3-(1,3-benzothiazol-2-ylmethyl)-N5-benzyl-N3-methyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 719196
• Molecular Formular: C26H26N4O3S
• Molecular Mass: 474.57464
• Monoisotopic Mass: 474.17256171
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C26H26N4O3S/c1-17(2)30-14-19(25(32)27-13-18-9-5-4-6-10-18)24(31)20(15-30)26(33)29(3)16-23-28-21-11-7-8-12-22(21)34-23/h4-12,14-15,17H,13,16H2,1-3H3,(H,27,32)
• InChIKey: SYOSMPRHZNJJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1,3-benzothiazol-2-ylmethyl)-N5-benzyl-N3-methyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1,3-benzothiazol-2-ylmethyl)-N5-benzyl-1-isopropyl-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-N'-benzyl-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.936131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3240993
• LogD (pH = 7.4): 3.3241496
• Log P: 3.3241503
• Molar Refractivity: 132.1845 cm^3
• Polarizability: 51.568127 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -6.53
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6