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

• ChemBase ID: 631939
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: N1(C(CN(C(=O)CCc2nc(sc2)N)CC1)C)C(C)C
• Canonical SMILES: O=C(N1CCN(C(C1)C)C(C)C)CCc1csc(n1)N
• InChI: InChI=1S/C14H24N4OS/c1-10(2)18-7-6-17(8-11(18)3)13(19)5-4-12-9-20-14(15)16-12/h9-11H,4-8H2,1-3H3,(H2,15,16)
• InChIKey: LAKTYMIMJVUGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-methyl-4-(propan-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-(4-isopropyl-3-methylpiperazin-1-yl)propan-1-one
• Synonyms: 4-[3-(4-isopropyl-3-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3060261
• LogD (pH = 7.4): 0.50352633
• Log P: 1.1210827
• Molar Refractivity: 82.1768 cm^3
• Polarizability: 31.512035 Å^3
• Polar Surface Area: 62.46 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: 1.37
• LOG S: -2.53
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4