6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrimidine-2,4-diamine

• ChemBase ID: 589116
• Molecular Formular: C15H17N7S
• Molecular Mass: 327.40738
• Monoisotopic Mass: 327.12661458
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2nc(nc(c2)N)N)CC1
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C15H17N7S/c16-12-9-13(20-14(17)19-12)21-5-7-22(8-6-21)15-18-10-3-1-2-4-11(10)23-15/h1-4,9H,5-8H2,(H4,16,17,19,20)
• InChIKey: DIUBDZIIJJEYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrimidine-2,4-diamine
• Synonyms: 6-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.078758
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.465256
• LogD (pH = 7.4): 2.7533033
• Log P: 2.9303443
• Molar Refractivity: 94.2173 cm^3
• Polarizability: 34.60627 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -2.53
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 2