5-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 338800
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c1(nsc2c1cccc2)N1CCN(C(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C18H20N6OS/c1-2-19-18-20-11-13(12-21-18)17(25)24-9-7-23(8-10-24)16-14-5-3-4-6-15(14)26-22-16/h3-6,11-12H,2,7-10H2,1H3,(H,19,20,21)
• InChIKey: BLVNGECAGMQUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]carbonyl}-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320165
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2532713
• LogD (pH = 7.4): 2.2539845
• Log P: 2.2539935
• Molar Refractivity: 105.5199 cm^3
• Polarizability: 38.85949 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -2.29
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4