2-({2-amino-6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 496851
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2nc(nc(c2)NCCO)N)CC1
• Canonical SMILES: OCCNc1nc(N)nc(c1)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N7OS/c18-16-21-14(19-5-10-25)11-15(22-16)23-6-8-24(9-7-23)17-20-12-3-1-2-4-13(12)26-17/h1-4,11,25H,5-10H2,(H3,18,19,21,22)
• InChIKey: SOROLKVQNHSGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-amino-6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({2-amino-6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-({2-amino-6-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-4-pyrimidinyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.571093
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.1670431
• LogD (pH = 7.4): 2.403652
• Log P: 2.5419464
• Molar Refractivity: 106.003 cm^3
• Polarizability: 38.91833 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.23
• LOG S: -3.81
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 5