2-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase ID: 728382
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H19N5OS/c1-2-16-19-11-13(12-20-16)17(24)22-7-9-23(10-8-22)18-21-14-5-3-4-6-15(14)25-18/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: GIKOLTCPAFQVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-{4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0565853
• LogD (pH = 7.4): 3.057046
• Log P: 3.057052
• Molar Refractivity: 97.938 cm^3
• Polarizability: 37.636135 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -2.43
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3