3-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}-1,2-benzothiazole

• ChemBase ID: 602250
• Molecular Formular: C20H18N6S
• Molecular Mass: 374.46212
• Monoisotopic Mass: 374.13136561
• SMILES: c1(nsc2c1cccc2)N1CCN(c2nc(c3cnccc3)ccn2)CC1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C20H18N6S/c1-2-6-18-16(5-1)19(24-27-18)25-10-12-26(13-11-25)20-22-9-7-17(23-20)15-4-3-8-21-14-15/h1-9,14H,10-13H2
• InChIKey: AFZOQHATLDZBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}-1,2-benzothiazole
• IUPAC Traditional name: 3-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}-1,2-benzothiazole
• Synonyms: 3-{4-[4-(3-pyridinyl)-2-pyrimidinyl]-1-piperazinyl}-1,2-benzisothiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.19
• LOG S: -4.87
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 4.024352
• LogD (pH = 7.4): 4.049532
• Log P: 4.0498624
• Molar Refractivity: 108.7416 cm^3
• Polarizability: 42.40584 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0