5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-(butan-2-yl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 433574
• Molecular Formular: C25H29N5O3S
• Molecular Mass: 479.59446
• Monoisotopic Mass: 479.19911081
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC=C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2)C(CC)C
• InChI: InChI=1S/C25H29N5O3S/c1-4-10-26-23(32)18-15-30(17(3)5-2)16-19(22(18)31)24(33)28-11-13-29(14-12-28)25-27-20-8-6-7-9-21(20)34-25/h4,6-9,15-17H,1,5,10-14H2,2-3H3,(H,26,32)
• InChIKey: QEIZNHQCEUPYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-(butan-2-yl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-oxo-N-(prop-2-en-1-yl)-1-(sec-butyl)pyridine-3-carboxamide
• Synonyms: N-allyl-5-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-1-sec-butyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.073574
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4778464
• LogD (pH = 7.4): 3.478294
• Log P: 3.4782996
• Molar Refractivity: 133.3409 cm^3
• Polarizability: 51.346928 Å^3
• Polar Surface Area: 85.85 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: 1.43
• LOG S: -6.58
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6