5-{[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 475521
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2cnc(nc2)NCCC)CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H24N6S/c1-2-7-20-18-21-12-15(13-22-18)14-24-8-10-25(11-9-24)19-23-16-5-3-4-6-17(16)26-19/h3-6,12-13H,2,7-11,14H2,1H3,(H,20,21,22)
• InChIKey: SIPWXSAXXXCIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]methyl}-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Polarizability: 41.22184 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.871958
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4731522
• LogD (pH = 7.4): 3.523783
• Log P: 3.5847425
• Molar Refractivity: 107.77 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -2.97