N5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 485040
• Molecular Formular: C24H28N4O3S
• Molecular Mass: 452.56912
• Monoisotopic Mass: 452.18821178
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1nc2c(s1)cccc2)C(=O)N(C)C
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C24H28N4O3S/c1-27(2)24(31)18-15-28(13-16-8-4-3-5-9-16)14-17(22(18)29)23(30)25-12-21-26-19-10-6-7-11-20(19)32-21/h6-7,10-11,14-16H,3-5,8-9,12-13H2,1-2H3,(H,25,30)
• InChIKey: TXDKEVGJFHBCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N'-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N,N-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.15805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.940526
• LogD (pH = 7.4): 2.9405763
• Log P: 2.9405775
• Molar Refractivity: 124.1495 cm^3
• Polarizability: 48.61848 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -6.2
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6