1-(propane-1-sulfonyl)-N-{thieno[2,3-d]pyrimidin-4-yl}azepan-3-amine

• ChemBase ID: 498531
• Molecular Formular: C15H22N4O2S2
• Molecular Mass: 354.49078
• Monoisotopic Mass: 354.11841796
• SMILES: S(=O)(=O)(N1CC(Nc2c3c(ncn2)scc3)CCCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCCC(C1)Nc1ncnc2c1ccs2
• InChI: InChI=1S/C15H22N4O2S2/c1-2-9-23(20,21)19-7-4-3-5-12(10-19)18-14-13-6-8-22-15(13)17-11-16-14/h6,8,11-12H,2-5,7,9-10H2,1H3,(H,16,17,18)
• InChIKey: DMEWCGULHUZMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-1-sulfonyl)-N-{thieno[2,3-d]pyrimidin-4-yl}azepan-3-amine
• IUPAC Traditional name: 1-(propane-1-sulfonyl)-N-{thieno[2,3-d]pyrimidin-4-yl}azepan-3-amine
• Synonyms: N-[1-(propylsulfonyl)azepan-3-yl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.90778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0287104
• LogD (pH = 7.4): 2.0425096
• Log P: 2.0426884
• Molar Refractivity: 93.6222 cm^3
• Polarizability: 36.384605 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.7
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4