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

• ChemBase ID: 416931
• Molecular Formular: C15H17N7OS
• Molecular Mass: 343.40678
• Monoisotopic Mass: 343.1215292
• SMILES: n1c(N2CCN(Cc3c4nsnc4ccc3)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCN(CC1)Cc1cccc2c1nsn2
• InChI: InChI=1S/C15H17N7OS/c16-15-17-12(8-13(23)18-15)22-6-4-21(5-7-22)9-10-2-1-3-11-14(10)20-24-19-11/h1-3,8H,4-7,9H2,(H3,16,17,18,23)
• InChIKey: TZEJOOHFXKOSKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552546
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.3322686
• LogD (pH = 7.4): 2.5196226
• Log P: 2.6082108
• Molar Refractivity: 95.5503 cm^3
• Polarizability: 35.499798 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.05
• LOG S: -2.44
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 3