4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase ID: 473280
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c1(nsc2c1cccc2)N1CCN(c2c(C(=O)O)cncn2)CC1
• Canonical SMILES: OC(=O)c1cncnc1N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C16H15N5O2S/c22-16(23)12-9-17-10-18-14(12)20-5-7-21(8-6-20)15-11-3-1-2-4-13(11)24-19-15/h1-4,9-10H,5-8H2,(H,22,23)
• InChIKey: YLFOJSJWCLWCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• Synonyms: 4-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2482958
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3973755
• LogD (pH = 7.4): -0.12393803
• Log P: 1.7001364
• Molar Refractivity: 93.758 cm^3
• Polarizability: 34.68709 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -4.17
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3