N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 746037
• Molecular Formular: C17H24N6OS
• Molecular Mass: 360.47706
• Monoisotopic Mass: 360.17323042
• SMILES: c1(N2CCN(CC(=O)NCCCc3nc(cs3)C)CC2)ncccn1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCCc1scc(n1)C
• InChI: InChI=1S/C17H24N6OS/c1-14-13-25-16(21-14)4-2-5-18-15(24)12-22-8-10-23(11-9-22)17-19-6-3-7-20-17/h3,6-7,13H,2,4-5,8-12H2,1H3,(H,18,24)
• InChIKey: OFTLXOVOZUTJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905979
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.16771151
• LogD (pH = 7.4): 0.6792557
• Log P: 0.69187814
• Molar Refractivity: 99.1444 cm^3
• Polarizability: 37.416145 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -4.01
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7