4,6-dimethyl-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 594702
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-8-12(2)18-16(22)15(11)17(23)21-6-4-20(5-7-21)9-14-10-24-13(3)19-14/h8,10H,4-7,9H2,1-3H3,(H,18,22)
• InChIKey: LOVKBPNWFXUVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1318712
• LogD (pH = 7.4): 0.12039484
• Log P: 0.12487058
• Molar Refractivity: 95.6259 cm^3
• Polarizability: 35.834015 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -3.05
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3