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

• ChemBase ID: 852543
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: c12c(CN3CCN(c4cc(ncn4)NCCO)CC3)cccc2nsn1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC1)Cc1cccc2c1nsn2
• InChI: InChI=1S/C17H21N7OS/c25-9-4-18-15-10-16(20-12-19-15)24-7-5-23(6-8-24)11-13-2-1-3-14-17(13)22-26-21-14/h1-3,10,12,25H,4-9,11H2,(H,18,19,20)
• InChIKey: CFFFZXFRGRXUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585679
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.43709996
• LogD (pH = 7.4): 1.6560081
• Log P: 1.8445922
• Molar Refractivity: 105.4091 cm^3
• Polarizability: 39.182644 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.49
• LOG S: -2.17
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 6