3-(2-amino-1,3-thiazol-4-yl)-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 498784
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: n1c(scc1CCC(=O)N1CCN(c2ccncc2)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)CCc1csc(n1)N
• InChI: InChI=1S/C15H19N5OS/c16-15-18-12(11-22-15)1-2-14(21)20-9-7-19(8-10-20)13-3-5-17-6-4-13/h3-6,11H,1-2,7-10H2,(H2,16,18)
• InChIKey: HFSACMARBMLHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• Synonyms: 4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43947765
• LogD (pH = 7.4): -0.23087887
• Log P: 0.6045724
• Molar Refractivity: 86.9322 cm^3
• Polarizability: 32.469566 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.33
• LOG S: -3.11
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4