4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methylpyrimidin-2-amine

• ChemBase ID: 783375
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2nc(ncc2C)N)CC1
• Canonical SMILES: Nc1ncc(c(n1)N1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C16H18N6S/c1-11-10-18-15(17)20-14(11)21-6-8-22(9-7-21)16-19-12-4-2-3-5-13(12)23-16/h2-5,10H,6-9H2,1H3,(H2,17,18,20)
• InChIKey: NPLQLBOJFPBRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methylpyrimidin-2-amine
• Synonyms: 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.6213
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4470758
• LogD (pH = 7.4): 3.5174177
• Log P: 3.678234
• Molar Refractivity: 94.2446 cm^3
• Polarizability: 35.22953 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -4.35
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 2