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

• ChemBase ID: 418601
• Molecular Formular: C25H22N4O3S
• Molecular Mass: 458.53218
• Monoisotopic Mass: 458.14126158
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCc1nc2c(s1)cccc2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H22N4O3S/c30-23-18(24(31)26-12-22-28-20-8-4-5-9-21(20)33-22)14-29(13-16-6-2-1-3-7-16)15-19(23)25(32)27-17-10-11-17/h1-9,14-15,17H,10-13H2,(H,26,31)(H,27,32)
• InChIKey: DUJJTDDNIHQELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.021222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7926042
• LogD (pH = 7.4): 2.7926543
• Log P: 2.792656
• Molar Refractivity: 125.3316 cm^3
• Polarizability: 48.99951 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -7.11
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7