1-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 452255
• Molecular Formular: C15H25N5OS
• Molecular Mass: 323.4569
• Monoisotopic Mass: 323.17798145
• SMILES: n1c(N2CCN(C(=O)C)CCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C15H25N5OS/c1-3-4-10-22-15-17-13(16)11-14(18-15)20-7-5-6-19(8-9-20)12(2)21/h11H,3-10H2,1-2H3,(H2,16,17,18)
• InChIKey: LBKJJPRVNLZVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-1,4-diazepan-1-yl}ethanone
• Synonyms: 6-(4-acetyl-1,4-diazepan-1-yl)-2-(butylthio)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47722927
• LogD (pH = 7.4): 1.8193705
• Log P: 2.1788664
• Molar Refractivity: 94.2927 cm^3
• Polarizability: 34.634743 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.82
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5